dihydrate {[dihydroxy(2H3)propanoyl]oxy}calcio 2,3-dihydroxy(2H3)propanoate

• ChemBase ID: 136109
• Molecular Formular: C6H14CaO10
• Molecular Mass: 286.24736
• Monoisotopic Mass: 286.02128763
• SMILES: C(C(C(=O)O[Ca]OC(=O)C(CO)O)O)O.O.O
• Canonical SMILES: OCC(C(=O)O[Ca]OC(=O)C(CO)O)O.O.O
• InChI: InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2
• InChIKey: OKEVQKKVYQHNFW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate {[dihydroxy(^2H₃)propanoyl]oxy}calcio 2,3-dihydroxy(^2H₃)propanoate
• IUPAC Traditional name: dihydrate {[dihydroxy(^2H₃)propanoyl]oxy}calcio 2,3-dihydroxy(^2H₃)propanoate
• Synonyms: DL-Glyceric-2,3,3-d3 acid calcium salt dihydrate; DL-Glyceric-2,2,2-d3 acid calcium salt dihydrate; DL-甘油酸-2,3,3-d3 钙盐 二水合物; DL-甘油酸-2,2,2-d3 钙盐 二水合物

Database IDs

• MDL Number: MFCD09842646
• PubChem SID: 162230380
• PubChem CID: 71309598

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

• Mass Shift: M+6

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: (HOCD2CD(OH)CO2)2Ca•2H2O

DETAILS

Sigma Aldrich - 616672

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.