[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine hydrochloride

• ChemBase ID: 257525
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: n1c(cc(o1)CN)c1ccc(cc1)C.Cl
• Canonical SMILES: NCc1onc(c1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11;/h2-6H,7,12H2,1H3;1H
• InChIKey: NGABAJIZQLGGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• Synonyms: [3-(4-methylphenyl)isoxazol-5-yl]methylamine hydrochloride

Database IDs

• MDL Number: MFCD11505475
• PubChem SID: 164313435
• PubChem CID: 42895471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23123787
• LogD (pH = 7.4): 1.4404055
• Log P: 1.9300579
• Molar Refractivity: 55.6563 cm^3
• Polarizability: 22.422272 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%