2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 120570
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: n1c(oc2c1cc(cc2)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H11ClN2O/c1-8-2-5-13-12(6-8)17-14(18-13)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3
• InChIKey: INPJHDYHUVMCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 2-chloro-5-(5-methylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162214923
• PubChem CID: 735973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.633052
• LogD (pH = 7.4): 3.6331742
• Log P: 3.6331758
• Molar Refractivity: 82.3711 cm^3
• Polarizability: 28.883307 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true