2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

• ChemBase编号: 179693
• 分子式: C13H19NO9
• 平均质量: 333.29126
• 单一同位素质量: 333.10598119
• SMILES: C(C(C(=O)O)O)(C(=O)O)O.c1c(c(ccc1[C@@H](O)CNC)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CNC[C@@H](c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: YLXIPWWIOISBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
• IUPAC传统名: 2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
• 别名: Adrenaline; Epitrate; Epinephrine Bitartrate

登记号

• CAS号: 51-42-3
• PubChem SID: 164235603
• PubChem CID: 6852374

理论计算性质

• Acid pKa: 9.69426
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.8488538
• LogD (pH = 7.4): -1.6309718
• Log P: -0.42952928
• 摩尔折射率: 49.2303 cm^3
• 极化性: 19.213377 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Neurotransmitter

产品相关信息

• 成盐信息: Bitartrate
• 应用领域: Ophthalmic adrenergic agent

参考文献

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