4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 53577
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(noc2c1CCCC2)C(=O)N
• Canonical SMILES: NC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C8H10N2O2/c9-8(11)7-5-3-1-2-4-6(5)12-10-7/h1-4H2,(H2,9,11)
• InChIKey: VJCUMKTYSGYTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: 4,5,6,7-Tetrahydro-1,2-benzisoxazole-3-carboxamide

Database IDs

• MDL Number: MFCD16885703
• PubChem SID: 162058340
• PubChem CID: 45382094

CALCULATED PROPERTIES

• Acid pKa: 12.034151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7906298
• LogD (pH = 7.4): 0.7906387
• Log P: 0.7906297
• Molar Refractivity: 43.7201 cm^3
• Polarizability: 15.720579 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false