sodium (2S)-3-carboxy-2-hydroxypropanoate

• ChemBase ID: 111181
• Molecular Formular: C4H5NaO5
• Molecular Mass: 156.06927
• Monoisotopic Mass: 156.00346754
• SMILES: [Na+].O[C@@H](CC(=O)O)C(=O)[O-]
• Canonical SMILES: OC(=O)C[C@@H](C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1
• InChIKey: DOJOZCIMYABYPO-DKWTVANSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-3-carboxy-2-hydroxypropanoate
• IUPAC Traditional name: sodium (2S)-3-carboxy-2-hydroxypropanoate; potassium (2S)-3-carboxy-2-hydroxypropanoate
• Synonyms: L-(-)-Malic acid sodium salt; L-Hydroxybutanedioic acid; SODIUM L-MALATE; L-羟基丁二酸 钠盐; L-苹果酸 钠盐

Database IDs

• CAS Number: 138-09-0; 68303-40-2
• EC Number: 205-313-8
• MDL Number: MFCD00144648
• PubChem SID: 24896616; 162097026
• PubChem CID: 25113561

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 35.7123 cm^3
• Polarizability: 10.0031595 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ON7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95-100% (enzymatic)

DETAILS

Sigma Aldrich - M1125

包装
5, 25, 100 g in poly bottle