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

• ChemBase ID: 102342
• Molecular Formular: C18H32CaN2O10
• Molecular Mass: 476.53208
• Monoisotopic Mass: 476.16828621
• SMILES: CC(C)(CO)C(O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(O)C(C)(C)CO
• Canonical SMILES: OCC(C(C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(C(CO)(C)C)O)O)(C)C
• 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: {[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoyl]oxy}calcio 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate
• IUPAC Traditional name: {[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoyl]oxy}calcio 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate
• Synonyms: D-Calcium pantothenate; Vitamin B5; (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-b-alanine hemicalcium salt; Chick antidermatitis factor; D-PANTOTHENIC ACID CALCIUM SALT USP GRADE; (±)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine; DL-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine; Calcium pantothenate; DL-Pantothenic acid hemicalcium salt; 泛酸钙

Database IDs

• CAS Number: 137-08-6; 63409-48-3
• EC Number: 205-278-9
• MDL Number: MFCD00063189
• PubChem SID: 24899013; 162088466; 24898756
• PubChem CID: 2529

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

• Melting Point: 138 °C (dec.)(lit.); 170-172°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RU4375000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (TLC)
• Grade: USP
• Suitability: suitable for cell culture; suitable for insect cell culture
• Product Line: BioReagent
• Linear Formula: HOCH2C(CH3)2CH(OH)CONHCH2CH2CO2- · 1/2Ca2+

DETAILS

MP Biomedicals - 02101228

Calcium Salt
Crystalline
Meets or exceeds USP specifications.

Sigma Aldrich - P6292

Biochem/physiol Actions
A vitamin that supports the synthesis of carbohydrates, proteins and fats through formation of coenzyme-A (CoA).
Caution
This product is a mixture of D and L isomers. Only the dextrorotatory (D) isomer of pantothenic acid possesses biologic activity. The levorotatory (L) form may antagonize the effects of the dextrorotatory isomer.
Application
Cell culture media are generally supplemented with D-Pantothenic acid (vitamin B5), an essential vitamin required for the synthesis of coenzyme-A (CoA) and the metabolism of proteins, carbohydrates, and fats.This product has been qualified for use in plant cell culture. Also see P5155 for D-Pantothenic acid qualified for use in animal, insect and plant cell culture.