2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 121384
• Molecular Formular: C14H11BrN2O
• Molecular Mass: 303.15394
• Monoisotopic Mass: 302.00547498
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(c(cc1)Br)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C14H11BrN2O/c1-8-6-9(2-4-11(8)15)14-17-12-7-10(16)3-5-13(12)18-14/h2-7H,16H2,1H3
• InChIKey: QDCMDSTYXXIQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(4-bromo-3-methylphenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162215737
• PubChem CID: 736325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.797124
• LogD (pH = 7.4): 3.7978742
• Log P: 3.7978837
• Molar Refractivity: 85.1891 cm^3
• Polarizability: 29.666578 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true