dihydroxypropanedioic acid hydrate

• ChemBase ID: 133621
• Molecular Formular: C3H6O7
• Molecular Mass: 154.07554
• Monoisotopic Mass: 154.01135253
• SMILES: C(=O)(C(C(=O)O)(O)O)O.O
• Canonical SMILES: OC(=O)C(C(=O)O)(O)O.O
• InChI: InChI=1S/C3H4O6.H2O/c4-1(5)3(8,9)2(6)7;/h8-9H,(H,4,5)(H,6,7);1H2
• InChIKey: UGDMCSPXNXDUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxypropanedioic acid hydrate
• IUPAC Traditional name: dihydroxymalonic acid hydrate
• Synonyms: Oxopropanedioic acid; Ketomalonic acid monohydrate; 中草酸; 二羟基丙二酸; 酮丙二酸 一水合物

Database IDs

• CAS Number: 560-27-0
• EC Number: 209-208-8
• MDL Number: MFCD00085305
• PubChem SID: 162227898
• PubChem CID: 71308692

CALCULATED PROPERTIES

• Acid pKa: 1.7318885
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1034226
• LogD (pH = 7.4): -7.8668385
• Log P: -1.0837705
• Molar Refractivity: 21.8684 cm^3
• Polarizability: 9.126802 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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
• Storage Temperature: -20°C