2,3-dihydroxybutanedioic acid hydrate

• ChemBase ID: 102771
• Molecular Formular: C4H8O7
• Molecular Mass: 168.10212
• Monoisotopic Mass: 168.0270026
• SMILES: O.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.O
• InChI: InChI=1S/C4H6O6.H2O/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);1H2
• InChIKey: UUDLQDCYDSATCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid hydrate
• IUPAC Traditional name: (.+-.)-tartaric acid hydrate
• Synonyms: meso-TARTARIC ACID MONOHYDRATE

Database IDs

• CAS Number: 147-73-9
• EC Number: 205-696-1
• PubChem SID: 162088288
• PubChem CID: 22042229

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 26.2134 cm^3
• Polarizability: 10.871467 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: ~94%

DETAILS

MP Biomedicals - 02103000

Crystalline
Monohydrate
Purity: ≅94%