2-(2-methylphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 30190
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(C)cccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccccc1C
• InChI: InChI=1S/C14H12N2O/c1-9-4-2-3-5-11(9)14-16-12-8-10(15)6-7-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: UETQYGACINQVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(2-methylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-o-Tolyl-benzooxazol-5-ylamine

Database IDs

• MDL Number: MFCD00843562
• PubChem SID: 160993497
• PubChem CID: 644436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.027856
• LogD (pH = 7.4): 3.029115
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.064453 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false