calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate)

• ChemBase编号: 109841
• 分子式: C18H32CaN2O10
• 平均质量: 476.53208
• 单一同位素质量: 476.16828621
• SMILES: [Ca+2].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-]
• Canonical SMILES: OCC(C(C(=O)NCCC(=O)[O-])O)(C)C.OCC(C(C(=O)NCCC(=O)[O-])O)(C)C.[Ca+2]
• InChI: InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
• InChIKey: FAPWYRCQGJNNSJ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate)
• IUPAC传统名: calcium(2+) dipantothenate; calcium dipantothenate
• 别名: CALCIUM DL-PANTOTHENATE; Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

登记号

• CAS号: 137-08-6; 305808-23-5
• MDL号: MFCD00002766
• PubChem SID: 162095919
• PubChem CID: 8714

理论计算性质

• LogD (pH = 7.4): -4.2778497
• Log P: -1.355375
• 摩尔折射率: 62.3482 cm^3
• 极化性: 20.320835 Å^3
• 极化表面积: 109.69 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 4.3547416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5288656

分子性质

产品相关信息

• 纯度: 95+%

详细说明

MP Biomedicals - 05212766

MP Biomedicals Rare Chemical collection