5-benzyl-1,3-benzoxazol-2-amine

• ChemBase ID: 286216
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(oc2c1cc(Cc1ccccc1)cc2)N
• Canonical SMILES: Nc1oc2c(n1)cc(cc2)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O/c15-14-16-12-9-11(6-7-13(12)17-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,15,16)
• InChIKey: GZWPJMUINIVRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-benzyl-1,3-benzoxazol-2-amine
• Synonyms: 5-benzyl-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD17472603
• PubChem SID: 180671747
• PubChem CID: 62369199

CALCULATED PROPERTIES

• Acid pKa: 13.891195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.266503
• LogD (pH = 7.4): 3.2669773
• Log P: 3.2669835
• Molar Refractivity: 66.634 cm^3
• Polarizability: 26.349436 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%