sodium 3-carboxy-2,3-dihydroxypropanoate

• ChemBase ID: 107686
• Molecular Formular: C4H5NaO6
• Molecular Mass: 172.06867
• Monoisotopic Mass: 171.99838216
• SMILES: [Na+].OC(C(O)C(=O)[O-])C(=O)O
• Canonical SMILES: [O-]C(=O)C(C(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
• InChIKey: NKAAEMMYHLFEFN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-carboxy-2,3-dihydroxypropanoate
• IUPAC Traditional name: potassium 3-carboxy-2,3-dihydroxypropanoate; sodium 3-carboxy-2,3-dihydroxypropanoate
• Synonyms: MONO-SODIUM TARTRATE; Sodium bitartrate; E335; Monosodium tartrate

Database IDs

• CAS Number: 526-94-3
• PubChem SID: 162094118
• PubChem CID: 23690454
• Wikipedia Title: Monosodium_tartrate

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

DETAILS

MP Biomedicals - 05204596

MP Biomedicals Rare Chemical collection