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

• ChemBase ID: 284579
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: c1(oc(nc1)CN)c1ccc(cc1)C.Cl
• Canonical SMILES: NCc1ncc(o1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c1-8-2-4-9(5-3-8)10-7-13-11(6-12)14-10;/h2-5,7H,6,12H2,1H3;1H
• InChIKey: DOTNNPNEEFEGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502225
• PubChem SID: 180670110
• PubChem CID: 54596065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62539107
• LogD (pH = 7.4): 0.9225716
• Log P: 1.1947199
• Molar Refractivity: 54.6227 cm^3
• Polarizability: 22.42308 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%