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

• ChemBase ID: 150230
• Molecular Formular: C6H14CaO10
• Molecular Mass: 286.24736
• Monoisotopic Mass: 286.02128763
• SMILES: C([C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O)O.O.O
• Canonical SMILES: OC[C@H](C(=O)O[Ca]OC(=O)[C@@H](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/t2*2-;;;/m11.../s1
• InChIKey: OKEVQKKVYQHNFW-AKYROZSLSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate
• IUPAC Traditional name: dihydrate {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate
• Synonyms: (R)-2,3-Dihydroxypropanoic acid calcium salt dihydrate; D-Glyceric acid calcium salt dihydrate; (R)-2,3-二羟基丙酸 钙盐 二水合物; D-甘油酸 钙盐 二水合物

Database IDs

• CAS Number: 6000-41-5
• MDL Number: MFCD00150897
• Beilstein Number: 6119062
• PubChem SID: 24862760; 162244391
• PubChem CID: 16212359

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

• Melting Point: 134 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +13°, c = 5 in H2O

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: [HOCH2CH(OH)CO2]2Ca·2H2O

DETAILS

Sigma Aldrich - 367494

Packaging
1, 5 g in glass bottle