3,4,5,6-tetrahydroxyoxane-2-carboxamide

• ChemBase ID: 104781
• Molecular Formular: C6H11NO6
• Molecular Mass: 193.15464
• Monoisotopic Mass: 193.05863708
• SMILES: NC(=O)C1OC(O)C(O)C(O)C1O
• Canonical SMILES: OC1OC(C(=O)N)C(C(C1O)O)O
• InChI: InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)
• InChIKey: VOIFKEWOFUNPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6-tetrahydroxyoxane-2-carboxamide
• IUPAC Traditional name: glucuronamide
• Synonyms: D-Glucuronic acid amide; GLUCURONAMIDE

Database IDs

• CAS Number: 3789-97-7
• EC Number: 223-260-9
• PubChem SID: 162093047
• PubChem CID: 3482

CALCULATED PROPERTIES

• Acid pKa: 11.285102
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.419208
• LogD (pH = 7.4): -3.4192638
• Log P: -3.4192073
• Molar Refractivity: 37.613 cm^3
• Polarizability: 15.8088665 Å^3
• Polar Surface Area: 133.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-167°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LZ8829200

DETAILS

MP Biomedicals - 02157202

Crystalline