4-amino-2-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenol

• ChemBase ID: 120497
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(nc2c(o1)ccc(c2)C(C)C)c1c(ccc(c1)N)O
• Canonical SMILES: Nc1ccc(c(c1)c1nc2c(o1)ccc(c2)C(C)C)O
• InChI: InChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,19H,17H2,1-2H3
• InChIKey: KCMRQRBEYMBAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenol
• IUPAC Traditional name: 4-amino-2-(5-isopropyl-1,3-benzoxazol-2-yl)phenol
• Synonyms: 4-amino-2-(5-isopropylbenzo[d]oxazol-2-yl)phenol

Database IDs

• PubChem SID: 162214850
• PubChem CID: 5411262

CALCULATED PROPERTIES

• Acid pKa: 8.861409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4208784
• LogD (pH = 7.4): 3.441677
• Log P: 3.4571536
• Molar Refractivity: 88.6968 cm^3
• Polarizability: 31.323444 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true