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

• ChemBase ID: 109841
• Molecular Formular: C18H32CaN2O10
• Molecular Mass: 476.53208
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate)
• IUPAC Traditional name: calcium(2+) dipantothenate; calcium dipantothenate
• Synonyms: CALCIUM DL-PANTOTHENATE; Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Database IDs

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

CALCULATED PROPERTIES

• 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
• Acid pKa: 4.3547416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5288656

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05212766

MP Biomedicals Rare Chemical collection