(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase编号: 133413
• 分子式: C6H10N2O2
• 平均质量: 142.1558
• 单一同位素质量: 142.07422757
• SMILES: CC1=N[C@@H](CCN1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCNC(=N1)C
• InChI: 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
• InChIKey: WQXNXVUDBPYKBA-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC传统名: ectoine
• 别名: (S)-2-甲基-1,4,5,6-四氢嘧啶-4-羧酸; 四氢嘧啶; Thp(B); Ectoine; (S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

登记号

• CAS号: 96702-03-3
• EC号: 431-910-1
• MDL号: MFCD03419286
• Beilstein号: 7288977
• PubChem SID: 162227690; 24894465; 24887879
• PubChem CID: 126041

理论计算性质

• Acid pKa: 2.7460206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5263588
• LogD (pH = 7.4): -2.5260491
• Log P: -2.525868
• 摩尔折射率: 35.0427 cm^3
• 极化性: 13.507389 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 1
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (HPLC); ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C6H10N2O2

详细说明

Sigma Aldrich - E2271

Biochem/physiol Actions
An osmoprotectant in a wide variety of microorganisms including heterotrophic, halophilic bacteria and non-halophilic bacteria such as Streptomyces species and E.coli. It also exerts protective effects in E.coli during drying and storage.

Sigma Aldrich - 81619

Other Notes
酶和生物大分子的稳定剂1,2,3