(6-nitro-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 803349
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: C(N)c1oc2c(n1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: NCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H,4,9H2
• InChIKey: VTSCOUKLGUCRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-nitro-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (6-nitro-1,3-benzoxazol-2-yl)methanamine
• Synonyms: (6-NITRO-1,3-BENZOXAZOL-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2960699
• LogD (pH = 7.4): 0.2179269
• Log P: 0.4587845
• Molar Refractivity: 46.844 cm^3
• Polarizability: 19.083656 Å^3
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%