disodium (2S)-2-hydroxybutanedioate hydrate

• ChemBase ID: 137364
• Molecular Formular: C4H6Na2O6
• Molecular Mass: 196.06638
• Monoisotopic Mass: 195.99597647
• SMILES: C([C@@H](C(=O)[O-])O)C(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])O.O.[Na+].[Na+]
• InChI: InChI=1S/C4H6O5.2Na.H2O/c5-2(4(8)9)1-3(6)7;;;/h2,5H,1H2,(H,6,7)(H,8,9);;;1H2/q;2*+1;/p-2/t2-;;;/m0.../s1
• InChIKey: JHLALIGYBAKQQI-SQGDDOFFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-hydroxybutanedioate hydrate
• IUPAC Traditional name: disodium (S)-malate hydrate
• Synonyms: (S)-(-)-Hydroxysuccinic acid disodium salt; (S)-(-)-Malic acid disodium salt; L-Malic acid disodium salt monohydrate; (S)-(-)-羟基琥珀酸 二钠盐; (S)-(-)-苹果酸 二钠盐; L-苹果酸 二钠盐 一水合物

Database IDs

• CAS Number: 207511-06-6
• MDL Number: MFCD00151032
• PubChem SID: 162231627; 24854014
• PubChem CID: 16211643

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 46.5494 cm^3
• Polarizability: 9.883143 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]21/D -7.0°, c = 15 in H2O

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

Product Information

• Purity: 98%
• Linear Formula: NaO2CCH2CH(OH)CO2Na · H2O

DETAILS

Sigma Aldrich - 233935

Packaging
5 g in glass bottle