2,1,3-benzoxadiazol-5-ylmethanamine

• ChemBase ID: 306562
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c12c(non1)ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)non2
• InChI: InChI=1S/C7H7N3O/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4,8H2
• InChIKey: SJBQXDAJQLKGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-5-ylmethanamine
• IUPAC Traditional name: 2,1,3-benzoxadiazol-5-ylmethanamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)amine

Database IDs

• CAS Number: 321330-19-2
• MDL Number: MFCD03086104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5003028
• LogD (pH = 7.4): -1.3375055
• Log P: 0.44903693
• Molar Refractivity: 40.6082 cm^3
• Polarizability: 16.332243 Å^3
• Polar Surface Area: 64.94 Å^2