(2S)-2,4-diaminobutanoic acid hydrochloride

• ChemBase编号: 153696
• 分子式: C4H11ClN2O2
• 平均质量: 154.59534
• 单一同位素质量: 154.05090528
• SMILES: C(CN)[C@@H](C(=O)O)N.Cl
• Canonical SMILES: N[C@H](C(=O)O)CCN.Cl
• InChI: InChI=1S/C4H10N2O2.ClH/c5-2-1-3(6)4(7)8;/h3H,1-2,5-6H2,(H,7,8);1H/t3-;/m0./s1
• InChIKey: BFPDKDOFOZVSLY-DFWYDOINSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,4-diaminobutanoic acid hydrochloride
• IUPAC传统名: 2,4-diaminobutyric acid hydrochloride
• 别名: L-2,4-二氨基丁酸 单盐酸盐; DAB; L-2,4-Diaminobutyric acid monohydrochloride

登记号

• CAS号: 1482-98-0
• MDL号: MFCD01632031
• Beilstein号: 6086583
• PubChem SID: 162247835; 24851721
• PubChem CID: 16211440

理论计算性质

• Acid pKa: 2.5466044
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.5032206
• LogD (pH = 7.4): -4.8438435
• Log P: -4.025544
• 摩尔折射率: 28.5639 cm^3
• 极化性: 11.706662 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ≥220 °C (dec.)(lit.)
• 比旋光度: [α]20/D +24±2°, c = 1.2% in 6 M HCl

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (AT); ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C4H10N2O2 · HCl

详细说明

Sigma Aldrich - 19589

Biochem/physiol Actions
L-2,4-Diaminobutyric acid (DAB) is a substrate of diaminobutyrate-pyruvate transaminase (EC 2.6.1.46), an enzyme involved in an alternative polyamine biosynthesis pathway in bacteria.
L-2,4-Diaminobutyric acid (DAB, DABA), a non-metabolized amino acid, is useful as a selective GABA uptake inhibitor which may have antitumour activity against hepatoma cells.