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

• ChemBase ID: 130889
• Molecular Formular: C6H20CaO11
• Molecular Mass: 308.2944
• Monoisotopic Mass: 308.06315244
• SMILES: C[C@@H](C(=O)O[Ca]OC(=O)[C@H](C)O)O.O.O.O.O.O
• Canonical SMILES: C[C@@H](C(=O)O[Ca]OC(=O)[C@@H](O)C)O.O.O.O.O.O
• InChI: InChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1
• InChIKey: HPVJXNNKHRNBOY-VFGZHDCSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: pentahydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate
• IUPAC Traditional name: pentahydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate
• Synonyms: Calcium lactate pentahydrate; L-Lactic acid calcium salt; Calcii lactas pentahydricus; Calcium L-lactate pentahydrate; L-乳酸 钙盐; L-乳酸钙 五水合物; 乳酸钙 五水合物; L-乳酸钙五水; L-乳酸钙 五水合物

Database IDs

• CAS Number: 5743-47-5
• EC Number: 248-953-3
• MDL Number: MFCD00287281
• Beilstein Number: 4923285
• PubChem SID: 162225167; 24893052; 24852703
• PubChem CID: 16211540

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

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: ≥97.0%
• Grade: Ph Eur; SAJ first grade
• Suitability: meets USP testing specifications
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Linear Formula: [CH3CH(OH)COO]2Ca · 5H2O