({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate hydrate

• ChemBase编号: 135497
• 分子式: C18H34CaN2O11
• 平均质量: 494.54736
• 单一同位素质量: 494.1788509
• SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O.O
• Canonical SMILES: OCC([C@H](C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C.O
• InChI: InChI=1S/2C9H17NO5.Ca.H2O/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);;1H2/q;;+2;/p-2/t2*7-;;/m00../s1
• InChIKey: KUKRZUPDYACRAM-GXIDORRSSA-L

名称和登记号

名称

• IUPAC标准名: ({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate hydrate
• IUPAC传统名: ({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate hydrate
• 别名: 泛酸钙; Calcium pantothenate; (+)-Pantothenic acid calcium salt hydrate

登记号

• CAS号: 305808-23-5
• EC号: 205-278-9
• MDL号: MFCD00149115
• PubChem SID: 162229771; 24855431
• PubChem CID: 16211719

理论计算性质

• Acid pKa: 12.379978
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -2.8912
• LogD (pH = 7.4): -2.8912046
• Log P: -2.8912
• 摩尔折射率: 101.167 cm^3
• 极化性: 43.33774 Å^3
• 极化表面积: 191.72 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]20/D +26.6°, c = 5 in H2O

安全信息

• 德国WGK号: 1
• 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%
• 线性分子式: [HOCH2C(CH3)2CH(OH)CONHCH2CH2CO2]2Ca·xH2O

详细说明

Sigma Aldrich - 259721

包装
100 g in glass bottle