2-amino-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 276208
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(nc2c(o1)cc(C(=O)N)cc2)N
• Canonical SMILES: Nc1nc2c(o1)cc(cc2)C(=O)N
• InChI: InChI=1S/C8H7N3O2/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
• InChIKey: CXULJUIRRFLHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-amino-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-amino-1,3-benzoxazole-6-carboxamide

Database IDs

• MDL Number: MFCD19382077
• PubChem SID: 164332118
• PubChem CID: 54594059

CALCULATED PROPERTIES

• Acid pKa: 13.594499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.025689155
• LogD (pH = 7.4): 0.025827909
• Log P: 0.025829753
• Molar Refractivity: 45.9752 cm^3
• Polarizability: 17.80998 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.188

Product Information

• Purity: 95%