hydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate

• ChemBase ID: 144581
• Molecular Formular: C6H12CaO7
• Molecular Mass: 236.23328
• Monoisotopic Mass: 236.0208937
• SMILES: C[C@@H](C(=O)O[Ca]OC(=O)[C@H](C)O)O.O
• Canonical SMILES: C[C@@H](C(=O)O[Ca]OC(=O)[C@@H](O)C)O.O
• InChI: InChI=1S/2C3H6O3.Ca.H2O/c2*1-2(4)3(5)6;;/h2*2,4H,1H3,(H,5,6);;1H2/q;;+2;/p-2/t2*2-;;/m00../s1
• InChIKey: MDAVASCOAJMZHZ-NVKWYWNSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate
• IUPAC Traditional name: hydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate
• Synonyms: (S)-(+)-2-Hydroxypropanoic acid hemicalcium salt; L-Lactic acid hemicalcium salt; Sarcolactic acid hemicalcium salt; Calcium L-lactate hydrate; (S)-(+)-2-羟基丙酸 半钙盐; L-乳酸 半钙盐; 肌乳酸 半钙盐; L-乳酸钙 水合物

Database IDs

• CAS Number: 41372-22-9
• EC Number: 248-953-3
• MDL Number: MFCD00150344
• Beilstein Number: 4923285
• PubChem SID: 24896297; 24852711; 162238793; 24896368
• PubChem CID: 71311104

CALCULATED PROPERTIES

• Acid pKa: 12.747701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2496
• LogD (pH = 7.4): -1.249602
• Log P: -1.2496
• Molar Refractivity: 35.8244 cm^3
• Polarizability: 17.578901 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: powder
• Optical Rotation: [α]20/D -4.2±0.5°, c = 5% in H2O

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90%; ≥85%; ≥98.0% (calc. based on dry substance, KT)
• Suitability: suitable for cell culture
• Impurities: ~4 mol/mol water
• Product Line: BioReagent
• Linear Formula: [CH3CH(OH)COO]2Ca · xH2O

DETAILS

Sigma Aldrich - L2000

Packaging
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - 21185

Packaging
1 kg in poly bottle
250 g in poly bottle