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

• ChemBase ID: 120607
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(c(cc1)C)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H11ClN2O/c1-8-2-3-9(6-11(8)15)14-17-12-7-10(16)4-5-13(12)18-14/h2-7H,16H2,1H3
• InChIKey: UXDANQXZXBNVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214960
• PubChem CID: 741098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6324701
• LogD (pH = 7.4): 3.6331668
• Log P: 3.6331758
• Molar Refractivity: 82.3711 cm^3
• Polarizability: 28.870209 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true