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

• ChemBase ID: 117936
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(cc(no1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)10-5-9(6-12)13-14-10/h1-5H,6,12H2
• InChIKey: HFQGRMIYKMDXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: 1-[5-(4-chlorophenyl)-3-isoxazolyl]methanamine; {[5-(4-Chlorophenyl)isoxazol-3-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD11519404; MFCD09864168
• PubChem SID: 162098455
• PubChem CID: 42281866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74763554
• LogD (pH = 7.4): 0.9402003
• Log P: 1.7163028
• Molar Refractivity: 55.2697 cm^3
• Polarizability: 22.492296 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.183

Product Information

• Purity: 95+%
• Salt Data: HCl