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

• ChemBase ID: 295403
• Molecular Formular: C18H32CaN2O10
• Molecular Mass: 476.53208
• Monoisotopic Mass: 476.16828621
• SMILES: CC(C)(CO)[C@@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@@H](C(=O)NCCC(=O)[O-])O.[Ca+2]
• Canonical SMILES: OCC([C@@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@@H](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/t2*7-;/m11./s1
• InChIKey: FAPWYRCQGJNNSJ-CTWWJBIBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3-[(2S)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)
• IUPAC Traditional name: calcium bis(3-[(2S)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)
• Synonyms: Calcium D-pantothenate hydrate; D-Pantothenic acid calcium salt hydrate; 右旋泛酸钙

Database IDs

• CAS Number: 331748-07-3
• EC Number: 205-278-9
• MDL Number: MFCD00002766
• Beilstein Number: 3769272
• Merck Index: 147015
• PubChem SID: 180680934
• PubChem CID: 25021359

CALCULATED PROPERTIES

• Acid pKa: 4.3547416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5288656
• LogD (pH = 7.4): -4.2778497
• Log P: -1.355375
• Molar Refractivity: 62.3482 cm^3
• Polarizability: 20.320835 Å^3
• Polar Surface Area: 109.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 138°C dec.
• Optical Rotation: +27 (c=5 in water)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: RU4375000
• TSCA Listed: 是

Product Information

• Purity: 98%