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四氢甲基嘧啶羧酸 | 96702-03-3

四氢甲基嘧啶羧酸
Ectoine
96702-03-3
C6H10N2O2
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
24894465
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
  • 四氢甲基嘧啶羧酸;依克多因
  • 四氢甲基嘧啶羧酸(依克多因)
- 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
  • (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
  • Ectoine (2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid)
  • MLS001332487
  • 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (+)-
  • (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate
  • NS00077626
  • CCG-266161
  • NSC-614616
  • E1372
  • EX-A1678
  • Ectoine, >=95.0% (HPLC)
  • ectoine
  • MFCD03419286
  • Ectoine, osmoprotectant
  • CS-0030647
  • UNII-7GXZ3858RY
  • CHEMBL1230264
  • I11596
  • SCHEMBL93532
  • DS-3343
  • Q414414
  • ectoin
  • AKOS027427031
  • BDBM181140
  • 96702-03-3
  • MLS001332488
  • 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)-
  • ECTOINE [MI]
  • ECTOINE [WHO-DD]
  • AC-33942
  • HY-107784
  • (S)-1,4,5,6-tetrahydro-2-methyl-4-pyrimi-dinecarboxylic acid
  • (s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
  • (6S)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate
  • ECTOIN [INCI]
  • WQXNXVUDBPYKBA-YFKPBYRVSA-N
  • US9138393, Ectoine
  • C06231
  • US9144538, Ectoine
  • (4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
  • s5591
  • AKOS006348056
  • 4CS
  • DTXSID50869280
  • CHEBI:27592
  • (S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4 carboxylic acid
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:
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

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

合成路线:1 步

反应条件:
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

反应条件:
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

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

合成路线:1 步

反应条件:
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

反应条件:
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

反应条件:
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

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

合成路线:1 步

反应条件:
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

反应条件:
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:
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

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
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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