5-nitro-1,3-benzoxazol-2-amine

• ChemBase ID: 255802
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: n1c(oc2c1cc([N+](=O)[O-])cc2)N
• Canonical SMILES: Nc1oc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O3/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H,(H2,8,9)
• InChIKey: QHVCONQZXJPGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-amino-5-nitro-
• Synonyms: 5-nitro-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 64037-16-7
• MDL Number: MFCD01664146
• PubChem SID: 164311712
• PubChem CID: 46389

CALCULATED PROPERTIES

• Acid pKa: 13.757763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1151654
• LogD (pH = 7.4): 1.1151733
• Log P: 1.1151737
• Molar Refractivity: 44.2215 cm^3
• Polarizability: 16.882446 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%