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

• ChemBase ID: 276209
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(nc2c(o1)cc(C(=O)NC)cc2)N
• Canonical SMILES: CNC(=O)c1ccc2c(c1)oc(n2)N
• InChI: InChI=1S/C9H9N3O2/c1-11-8(13)5-2-3-6-7(4-5)14-9(10)12-6/h2-4H,1H3,(H2,10,12)(H,11,13)
• InChIKey: JYRXHSHNGFGCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382078
• PubChem SID: 164332119
• PubChem CID: 54594060

CALCULATED PROPERTIES

• Acid pKa: 13.696738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24936712
• LogD (pH = 7.4): 0.24950387
• Log P: 0.24950582
• Molar Refractivity: 50.8719 cm^3
• Polarizability: 19.64482 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%