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四氢甲基嘧啶羧酸 | 96702-03-3

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中文名称:四氢甲基嘧啶羧酸
英文名称:Ectoine
CAS No.:96702-03-3 分子式:C6H10N2O2 分子量:142.155801296234
如需查看该化合物的详细结构式,mol文件,smile, InChi 请点击:四氢甲基嘧啶羧酸结构式
MSDS:四氢甲基嘧啶羧酸msds 价格行情:四氢甲基嘧啶羧酸价格 PubChem CID:24894465
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四氢甲基嘧啶羧酸的其他展现形式
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简介
Ectoine 是一种天然的细胞保护剂,是生活在极其恶劣的环境条件下的细菌所产生的氨基酸衍生物。Ectoine 用作渗透调节相容性溶质,可增加皮肤表面的水合作用并稳定脂质层,在皮肤护理中常用。Ectoine 具有良好的安全性,可用于研究过敏性鼻炎。
名称和标识符
MDL MFCD03419286
InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N
Inchi 1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
SMILES C([C@@H]1CCN=C(C)N1)(=O)O
别名信息
- 中文别名 -
四氢甲基嘧啶羧酸 渗透压调节因子 四氢甲基嘧啶羧酸钠单水合物 伊可妥因 依克多因 (S)-2-甲基-1,4,5,6-四氢甲基嘧啶-4-羧酸 (S)-2-甲基-1,4,5,6-四氢嘧啶-4-羧酸 四氢嘧啶 (S)-2-甲基-3,4,5,6-四氢嘧啶-4-羧酸
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- 英文别名 -
4-Pyrimidinecarboxylicacid, 3,4,5,6-tetrahydro-2-methyl-, (4S)- THP[B] 2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID ECTOIN Ectoine sodium salt monohydrate 4-Pyrimidinecarboxylicacid,1,4,5,6-tetrahydro-2-methyl-,(4S)-(9CI) (S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid (S)-2-Methyl- 1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Pyrostatine B RonaCare Thp(B) (S)-1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid Ectoine NSC 614616 Pyrostatin B L-Ectoine 7GXZ3858RY (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid (S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid (+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid SMR000127407 Ectoine, primary pharmaceutical reference standard 1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxyli (4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid (ACI) 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)- (9CI) 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (S)- (ZCI) (4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid (4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid (S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Ectoin (S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic Acid
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物化性质
 实验特性
LogP -0.38430
PSA 61.69000
Merck 3505
折射率 1.596
沸点 381.5℃/760mmHg
熔点 ~280°
闪点 184.5°C
溶解度 methanol: 20 mg/mL, clear, colorless
颜色与性状 Powder
溶解性 未确定
比旋光度 D20 +140° (c = 1.0 in methanol)
密度 1.37
 计算特性
精确分子量 142.07400
氢键供体数量 2
氢键受体数量 3
可旋转化学键数量 1
同位素质量 142.074228
重原子数量 10
复杂度 177
同位素原子数量 0
确定原子立构中心数量 1
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) -0.8
互变异构体数量 2
表面电荷 0
拓扑分子极性表面积 61.7
分子量 142.16
国际标准相关数据
EINECS 431-910-1
合成路线

合成路线:1 步

反应条件: 查看详情

参考文献 :
Method for the preparation of ectoin
, Korea, , ,

合成路线:1 步

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参考文献 :
Synthetic method of (S)-2-methyl-1,4,5,6-tetrahydromethylpyrimidine-4-carboxylic acid
, China, , ,

合成路线:1 步

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参考文献 :
Metabolic Engineering of Corynebacterium glutamicum for High-Level Ectoine Production: Design, Combinatorial Assembly, and Implementation of a Transcriptionally Balanced Heterologous Ectoine Pathway
Giesselmann, Gideon; Dietrich, Demian; Jungmann, Lukas; Kohlstedt, Michael; Jeon, Eun J.; et al, Biotechnology Journal, 2019, 14(9),

合成路线:1 步

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参考文献 :
Pathway construction and metabolic engineering for fermentative production of ectoine in Escherichia coli
Ning, Yike; Wu, Xuejiao; Zhang, Chenglin; Xu, Qingyang; Chen, Ning; et al, Metabolic Engineering, 2016, 36, 10-18

合成路线:1 步

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参考文献 :
Preparation of tetrahydro-2-methyl-4-pyrimidinecarboxylic acids
, Japan, , ,

合成路线:1 步

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参考文献 :
Synthesis of 2,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid: osmoprotector amino acid
Himdi-Kabab, Souad; Lavrador, Karine; Bazureau, Jean Pierre; Hamelin, Jack, Synthetic Communications, 1995, 25(15), 2223-7

合成路线:1 步

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参考文献 :
Metabolic Pathway Construction and Optimization of Escherichia coli for High-Level Ectoine Production
Chen, Jun; Liu, Pengfu; Chu, Xiaohe; Chen, Jianwei; Zhang, Huawei; et al, Current Microbiology, 2020, 77(8), 1412-1418

合成路线:1 步

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参考文献 :
Metabolic flux analysis and optimal control in the process of ectoine fermentation
Zhang, Linhua; Zheng, Xin; Lang, Yajun, Advanced Materials Research (Durnten-Zurich, 2012, (2012), 393-395

合成路线:1 步

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参考文献 :
Method of synthesizing micromolecular amino acid derivative Ectoine
, China, , ,

合成路线:1 步

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参考文献 :
Method for producing ectoine by using recombinant Escherichia coli KuitVnectABC and purification method thereof
, China, , ,

合成路线:1 步

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参考文献 :
Application of recombinant Bacillus subtilis in the production of tetrahydropyrimidine from wastewater from enzymatic synthesis of carnosine and synthesis method thereof
, China, , ,

合成路线:1 步

反应条件: 查看详情

参考文献 :
Artificial method for preparation of 1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid
, China, , ,

合成路线:1 步

反应条件:

参考文献 :
The production of the ectoines (1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid and 1,4,5,6-tetrahydro-2-methyl-5-hydroxy-4 pyrimidine carboxylic acid) by a recombinant Escherichia coli in a low salt medium.
, Germany, , ,

相关文献

1. Impact of compatible solutes on the mechanical properties of fibronectin: a single molecule analysis
York Oberd?rfer,Sebastian Schrot,Harald Fuchs,Erwin Galinski,Andreas Janshoff Phys. Chem. Chem. Phys. 2003 5 1876

2. DNA protection by ectoine from ionizing radiation: molecular mechanisms
Marc Benjamin Hahn,Susann Meyer,Maria-Astrid Schr?ter,Hans-J?rg Kunte,Tihomir Solomun,Heinz Sturm Phys. Chem. Chem. Phys. 2017 19 25717

3. Complex transitions between dihydrate and anhydrate forms of ectoine – unexpected behavior of a highly hygroscopic compatible solute in the solid state
Wilhelm Maximilian Hützler,Estelle Mossou,Ronnald Vollrath,Miriam Kohagen,Imadine El Ghrissi,Martin Grininger,Giuseppe Zaccai,Jens Smiatek,Dieter Oesterhelt CrystEngComm 2020 22 169

4. Combined influence of ectoine and salt: spectroscopic and numerical evidence for compensating effects on aqueous solutions
Marc Benjamin Hahn,Frank Uhlig,Tihomir Solomun,Jens Smiatek,Heinz Sturm Phys. Chem. Chem. Phys. 2016 18 28398

5. The promotion and suppression of DNA charge neutralization by the cosolute ectoine
Benteng Chen,Yanwei Wang,Guangcan Yang RSC Adv. 2019 9 41050

6. Stabilization of DPPC lipid bilayers in the presence of co-solutes: molecular mechanisms and interaction patterns
Fabian Keller,Andreas Heuer,Hans-Joachim Galla,Jens Smiatek Phys. Chem. Chem. Phys. 2021 23 22936

7. Hydration in aqueous solutions of ectoine and hydroxyectoine
Christoph J. Sahle,Martin A. Schroer,Cy M. Jeffries,Johannes Niskanen Phys. Chem. Chem. Phys. 2018 20 27917

8. Influence of compatible solute ectoine on distinct DNA structures: thermodynamic insights into molecular binding mechanisms and destabilization effects
Ewa Anna Oprzeska-Zingrebe,Susann Meyer,Alexander Roloff,Hans-J?rg Kunte,Jens Smiatek Phys. Chem. Chem. Phys. 2018 20 25861

9. Bio-SAXS of single-stranded DNA-binding proteins: radiation protection by the compatible solute ectoine
Dorothea C. Hallier,Glen J. Smales,Harald Seitz,Marc Benjamin Hahn Phys. Chem. Chem. Phys. 2023 25 5372

10. Ectoine interaction with DNA: influence on ultraviolet radiation damage
Marc Benjamin Hahn,Glen J. Smales,Harald Seitz,Tihomir Solomun,Heinz Sturm Phys. Chem. Chem. Phys. 2020 22 6984

专业数据库参考
PubChemId 24894465
参考资料
Reaxys RN 21552955
Beilstein 7288977
化合物详情(旧版)

SMILES

OC(=O)[C@H]1NC(C)=NCC1

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