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

• ChemBase ID: 130974
• Molecular Formular: C6H12CaO9
• Molecular Mass: 268.23208
• Monoisotopic Mass: 268.01072294
• SMILES: C([C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O)O.O
• Canonical SMILES: OC[C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O.O
• InChI: InChI=1S/2C3H6O4.Ca.H2O/c2*4-1-2(5)3(6)7;;/h2*2,4-5H,1H2,(H,6,7);;1H2/q;;+2;/p-2/t2*2-;;/m11../s1
• InChIKey: UQXJTHUAVDANMN-BMVACNDHSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14028-62-7
• MDL Number: MFCD00150896
• Beilstein Number: 6119062
• PubChem SID: 162225252; 24873034
• PubChem CID: 16213664

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: ~141 °C (dec.)
• Optical Rotation: [α]20/D +13.5±1°, 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: ≥98.0% (KT)
• Grade: purum
• Empirical Formula (Hill Notation): C3H5O4 · 0.5Ca · H2O

DETAILS

Sigma Aldrich - 50031

Other Notes
Chiral building block; starting material for the synthesis of various ether and thioether phospholipids1,2,3,4