2-(4-chlorophenyl)-1,3-benzoxazol-4-amine

• ChemBase ID: 798737
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c12oc(nc1c(ccc2)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1oc2c(n1)c(N)ccc2
• InChI: InChI=1S/C13H9ClN2O/c14-9-6-4-8(5-7-9)13-16-12-10(15)2-1-3-11(12)17-13/h1-7H,15H2
• InChIKey: QZWOHGHCINIPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3-benzoxazol-4-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3-benzoxazol-4-amine
• Synonyms: 2-(4-chlorophenyl)-4-benzoxazolamine

Database IDs

• CAS Number: 1159527-26-0

CALCULATED PROPERTIES

• Acid pKa: 18.301111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1197147
• LogD (pH = 7.4): 3.1197538
• Log P: 3.1197543
• Molar Refractivity: 77.3299 cm^3
• Polarizability: 27.109686 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%