3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-ol

• ChemBase ID: 123093
• Molecular Formular: C14H10ClNO2
• Molecular Mass: 259.6877
• Monoisotopic Mass: 259.04000625
• SMILES: n1c(c2c(o1)cc(cc2)O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc2c1ccc(c2)O
• InChI: InChI=1S/C14H10ClNO2/c15-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14(12)18-16-13/h1-6,8,17H,7H2
• InChIKey: WQSAXQKHILTNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-ol
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-ol
• Synonyms: 3-(4-chlorobenzyl)benzo[d]isoxazol-6-ol

Database IDs

• PubChem SID: 162217446
• PubChem CID: 24280341

CALCULATED PROPERTIES

• Acid pKa: 8.966159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.62271
• LogD (pH = 7.4): 3.6113033
• Log P: 3.6228585
• Molar Refractivity: 69.9268 cm^3
• Polarizability: 27.644417 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true