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 |
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 |
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 |
WGK Germany | 1 |
安全说明 | S26-S37/39 |
风险术语 | R36/37/38 |
危险品标志 |
Xi
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危险品运输编号 | NONH for all modes of transport |
储存条件 | 常温下存储,2-8℃存储更佳 |
危险类别码 | 36/37/38 |
EINECS | 431-910-1 |
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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
PubChemId | 24894465 |
Reaxys RN | 21552955 |
Beilstein | 7288977 |
SMILES
OC(=O)[C@H]1NC(C)=NCC1