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

• ChemBase ID: 138384
• 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-;;;/m00.../s1
• InChIKey: OKEVQKKVYQHNFW-PXYKVGKMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate {[(2S)-2,3-dihydroxypropanoyl]oxy}calcio (2S)-2,3-dihydroxypropanoate
• IUPAC Traditional name: dihydrate {[(2S)-2,3-dihydroxypropanoyl]oxy}calcio (2S)-2,3-dihydroxypropanoate
• Synonyms: (S)-2,3-Dihydroxypropanoic acid hemicalcium salt monohydrate; L-Glyceric acid calcium salt dihydrate; L-(-)-Glyceric acid hemicalcium salt monohydrate; (S)-2,3-二羟基丙酸 半钙盐 一水合物; L-甘油酸 钙盐 二水合物; L-(-)-甘油酸 半钙盐 一水合物

Database IDs

• CAS Number: 6057-35-8
• MDL Number: MFCD00150895
• Beilstein Number: 6119063
• PubChem SID: 162232640; 24873035; 24863034
• PubChem CID: 16212374

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±1°, c = 5% in H2O; [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: ≥97% (KT); ≥97.0% (KT)
• Empirical Formula (Hill Notation): C6H10O8 · Ca · 2H2O

DETAILS

Sigma Aldrich - 50032

Packaging
1 g in glass bottle