2-benzyl-1,3-benzoxazol-6-amine

• ChemBase ID: 237603
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(oc2c1ccc(c2)N)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)oc(n2)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2
• InChIKey: MYJXYQISQKRASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-benzyl-1,3-benzoxazol-6-amine
• Synonyms: 2-benzyl-1,3-benzoxazol-6-amine

Database IDs

• MDL Number: MFCD10694862
• PubChem SID: 164293513
• PubChem CID: 39112088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.447809
• LogD (pH = 7.4): 2.4483373
• Log P: 2.448344
• Molar Refractivity: 66.5861 cm^3
• Polarizability: 26.345854 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.7

Product Information

• Purity: 95%