4-(5-chloro-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 122802
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: n1c(oc2c1cc(cc2)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C13H9ClN2O/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H,15H2
• InChIKey: GYSYRVJSEWBENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 4-(5-chloro-1,3-benzoxazol-2-yl)aniline
• Synonyms: 4-(5-chlorobenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162217155
• PubChem CID: 721058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.119182
• LogD (pH = 7.4): 3.1197472
• Log P: 3.1197543
• Molar Refractivity: 77.3299 cm^3
• Polarizability: 27.111908 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true