sodium 4-(methylsulfanyl)-2-oxobutanoate

• ChemBase ID: 130605
• Molecular Formular: C5H7NaO3S
• Molecular Mass: 170.16205
• Monoisotopic Mass: 170.00135937
• SMILES: CSCCC(=O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)CCSC.[Na+]
• InChI: InChI=1S/C5H8O3S.Na/c1-9-3-2-4(6)5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: IFSCKRWNXKWTLR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(methylsulfanyl)-2-oxobutanoate
• IUPAC Traditional name: sodium keto-gamma
• Synonyms: KMBA; α-Keto-γ-(methylthio)butyric acid sodium salt; 4-Methylthio-2-oxobutanoic acid sodium salt; 4-甲硫基-2-氧丁酸 钠盐; 4-甲硫基-2-氧代丁酸 钠盐; α-酮-γ-甲硫基丁酸 钠盐

Database IDs

• CAS Number: 51828-97-8
• MDL Number: MFCD00010511
• PubChem SID: 162224883; 24896241
• PubChem CID: 23696623

CALCULATED PROPERTIES

• Acid pKa: 3.3037925
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0552672
• LogD (pH = 7.4): -2.301284
• Log P: 1.1240172
• Molar Refractivity: 45.908 cm^3
• Polarizability: 13.565307 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; 97%
• Linear Formula: CH3SCH2CH2COCO2Na

DETAILS

Sigma Aldrich - K6000

包装
1 g in glass bottle
100, 500 mg in glass bottle
10 mg in autosmp vl