{[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate

• ChemBase ID: 153488
• Molecular Formular: C6H10CaO8
• Molecular Mass: 250.2168
• Monoisotopic Mass: 250.00015826
• SMILES: C([C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O)O
• Canonical SMILES: OC[C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O
• InChI: InChI=1S/2C3H6O4.Ca/c2*4-1-2(5)3(6)7;/h2*2,4-5H,1H2,(H,6,7);/q;;+2/p-2/t2*2-;/m11./s1
• InChIKey: VPWAVWZPVGDNMN-JCWNAWFTSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate
• IUPAC Traditional name: {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate
• Synonyms: D-2,3-Dihydroxypropanoic acid; D-(+)-Glyceric acid hemicalcium salt; D-2,3-二羟基丙酸; D-(+)-甘油酸 半钙盐

Database IDs

• CAS Number: 14028-62-7
• MDL Number: MFCD00069571
• PubChem SID: 24895350; 162247627
• PubChem CID: 56846061

CALCULATED PROPERTIES

• Acid pKa: 11.692984
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.4208002
• LogD (pH = 7.4): -3.4208221
• Log P: -3.4208
• Molar Refractivity: 38.9118 cm^3
• Polarizability: 19.051191 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99.9% (GC)
• Empirical Formula (Hill Notation): C3H5O4 · 0.5Ca

DETAILS

Sigma Aldrich - G8766

Application
Tool for identifying inborn errors of metabolism.