[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methanamine

• ChemBase ID: 236796
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(c(oc1CN)c1ccc(cc1)Cl)C
• Canonical SMILES: NCc1nc(c(o1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H11ClN2O/c1-7-11(15-10(6-13)14-7)8-2-4-9(12)5-3-8/h2-5H,6,13H2,1H3
• InChIKey: UKQPXMCCYSGFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16312645
• PubChem SID: 164292706
• PubChem CID: 71683764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40587667
• LogD (pH = 7.4): 1.1433166
• Log P: 1.4167135
• Molar Refractivity: 58.9778 cm^3
• Polarizability: 24.251959 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%