4-amino-2-(5-chloro-1,3-benzoxazol-2-yl)-6-methylphenol

• ChemBase ID: 122579
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: c1(c2c(c(cc(c2)N)C)O)nc2c(o1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)c1cc(N)cc(c1O)C
• InChI: InChI=1S/C14H11ClN2O2/c1-7-4-9(16)6-10(13(7)18)14-17-11-5-8(15)2-3-12(11)19-14/h2-6,18H,16H2,1H3
• InChIKey: BHJAESJZGKKGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(5-chloro-1,3-benzoxazol-2-yl)-6-methylphenol
• IUPAC Traditional name: 4-amino-2-(5-chloro-1,3-benzoxazol-2-yl)-6-methylphenol
• Synonyms: 4-amino-2-(5-chlorobenzo[d]oxazol-2-yl)-6-methylphenol

Database IDs

• PubChem SID: 162216932
• PubChem CID: 5769962

CALCULATED PROPERTIES

• Acid pKa: 9.233094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.283933
• LogD (pH = 7.4): 3.3225176
• Log P: 3.3296103
• Molar Refractivity: 84.352 cm^3
• Polarizability: 29.479755 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true