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

• ChemBase ID: 105841
• Molecular Formular: C18H32CaN2O10
• Molecular Mass: 476.53208
• Monoisotopic Mass: 476.16828621
• SMILES: [Ca+2].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
• 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-;/m00./s1
• InChIKey: FAPWYRCQGJNNSJ-UBKPKTQASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)
• IUPAC Traditional name: calcium dipantothenate; calcium bis((R)-pantothenate)
• Synonyms: N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-β-alanine Hemicalcium; (+)-Pantothenic Acid Hemicalcium; (D)-(+)-Pantothenic Acid Hemicalcium; Chick Antidermatitis Factor; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine Hemicalcium; D-Pantothenic Acid Hemicalcium; Vitamin B3 Hemicalcium; Vitamin B5 Hemicalcium; Pantothenic Acid Hemicalcium Salt; D-Calcium pantothenate; D-PANTOTHENIC ACID CALCIUM SALT

Database IDs

• CAS Number: 137-08-6
• EC Number: 205-278-9
• PubChem SID: 162087279
• PubChem CID: 443753

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

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 136-138°C; 170-172°C

Safety Information

• Storage Condition: -20°C Freezer; 2-8°C
• RTECS: RU4375000

DETAILS

MP Biomedicals - 02194721

Cell Culture Reagent
Calcium Salt
Crystalline

Toronto Research Chemicals - P190300

A member of the B complex vitamins; essential vitamin for the biosynthesis of coenzyme A in mammalian cells. Occurs ubiquitously in all animal and plant tissue. The richest common source is liver, but jelly of the queen bee contains 6 times as much as liv

REFERENCES

• Gardner, P., et al.: Food Chem., 68, 471 (2000)
• Ou, B., et al.: J. Agric. Food Chem., 50, 2772 (2000)
• Bahorun, T., et al.: J. Sci. Food Agric., 84, 1553 (2000)