calcium (2S)-2-aminobutanedioate hydrochloride

• ChemBase编号: 160847
• 分子式: C4H6CaClNO4
• 平均质量: 207.62574
• 单一同位素质量: 206.96112634
• SMILES: C(=O)(C[C@@H](C(=O)[O-])N)[O-].[Ca+2].Cl
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])N.Cl.[Ca+2]
• InChI: InChI=1S/C4H7NO4.Ca.ClH/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H/q;+2;/p-2/t2-;;/m0../s1
• InChIKey: LUUAAIHWKUJNKC-JIZZDEOASA-L

名称和登记号

名称

• IUPAC标准名: calcium (2S)-2-aminobutanedioate hydrochloride
• IUPAC传统名: calcium L-aspartate(2-) hydrochloride
• 别名: L-Aspartic Acid Calcium Salt Hydrochloride; Calcium Aspartate Hydrochloride; L-Aspartic Acid Calcium Salt Hydrochloride

登记号

• CAS号: 92533-40-9
• PubChem SID: 162254982
• PubChem CID: 71313509

理论计算性质

• Acid pKa: 1.7025436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• 摩尔折射率: 48.2069 cm^3
• 极化性: 10.658736 Å^3
• 极化表面积: 106.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A790021

L-Aspartic Acid salcium salt is used in three high-dose oral calcium salts model (CaCO3, CaCl2, Ca-aspartate-hydrochloride) which has effects on acid-base metabolism, plasma electrolytes and urine parameters in rats.

参考文献

• Classen, H.G., et al.: Experim. Clin. Pharmacol., 17, 437 (1995)