{[2-hydroxy-4-(methylsulfanyl)butanoyl]oxy}calcio 2-hydroxy-4-(methylsulfanyl)butanoate

• ChemBase ID: 152574
• Molecular Formular: C10H18CaO6S2
• Molecular Mass: 338.45432
• Monoisotopic Mass: 338.01707128
• SMILES: CSCCC(C(=O)O[Ca]OC(=O)C(CCSC)O)O
• Canonical SMILES: CSCCC(C(=O)O[Ca]OC(=O)C(CCSC)O)O
• InChI: InChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
• InChIKey: ABRVDWASZFDIEH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-hydroxy-4-(methylsulfanyl)butanoyl]oxy}calcio 2-hydroxy-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: {[2-hydroxy-4-(methylsulfanyl)butanoyl]oxy}calcio 2-hydroxy-4-(methylsulfanyl)butanoate
• Synonyms: Calcium 2-hydroxy-4-(methylthio)butyrate; 2-Hydroxy-4-(methylthio)butyric acid calcium salt; 羟基蛋氨酸钙; 2-羟基-4-甲硫基丁酸 钙盐

Database IDs

• CAS Number: 922-50-9
• EC Number: 213-075-1
• MDL Number: MFCD00042725
• PubChem SID: 162246719; 24879770
• PubChem CID: 3526613

CALCULATED PROPERTIES

• Acid pKa: 12.427838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20000005
• LogD (pH = 7.4): -0.20000407
• Log P: -0.2
• Molar Refractivity: 70.0018 cm^3
• Polarizability: 30.887318 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (NT)
• Linear Formula: [CH3SCH2CH2CH(OH)COO]2Ca

DETAILS

Sigma Aldrich - 55875

Packaging
10 g in glass bottle