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

• ChemBase ID: 135497
• Molecular Formular: C18H34CaN2O11
• Molecular Mass: 494.54736
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 12.379978
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.8912
• LogD (pH = 7.4): -2.8912046
• Log P: -2.8912
• Molar Refractivity: 101.167 cm^3
• Polarizability: 43.33774 Å^3
• Polar Surface Area: 191.72 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +26.6°, c = 5 in H2O

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: [HOCH2C(CH3)2CH(OH)CONHCH2CH2CO2]2Ca·xH2O

DETAILS

Sigma Aldrich - 259721

Packaging
100 g in glass bottle