sodium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate

• ChemBase ID: 148675
• Molecular Formular: C4H5NaO6
• Molecular Mass: 172.06867
• Monoisotopic Mass: 171.99838216
• SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]([C@H](C(=O)O)O)O.[Na+]
• InChI: InChI=1S/C4H6O6.Na/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1
• InChIKey: NKAAEMMYHLFEFN-ZVGUSBNCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate
• IUPAC Traditional name: sodium L-tartrate(1-)
• Synonyms: Sodium hydrogentartrate; Sodium bitartrate; L-Tartaric acid sodium salt; Sodium hydrogen L-tartrate, anhydrous; L(+)-酒石酸 单钠盐; 酒石酸 单钠盐; 重酒石酸钠; 酒石酸氢钠; L-酒石酸氢钠, 无水

Database IDs

• CAS Number: 526-94-3
• EC Number: 208-400-9
• MDL Number: MFCD00065393
• Beilstein Number: 6099125
• Merck Index: 148589
• PubChem SID: 162242850
• PubChem CID: 23684900

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 37.0505 cm^3
• Polarizability: 10.751013 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 °C (dec.)(lit.); ca 243°C dec.
• Optical Rotation: [α]20/D +24°, c = 3 in H2O; +24.5 (c=3 in water)

Safety Information

• RTECS: WW8225000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: NaO2CCH(OH)CH(OH)CO2H

DETAILS

Sigma Aldrich - 289981

包装
1 kg in glass bottle
5, 250 g in glass bottle