4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine

• ChemBase ID: 117956
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(c(onc1C)N)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1c(N)onc1C
• InChI: InChI=1S/C10H9ClN2O/c1-6-9(10(12)14-13-6)7-4-2-3-5-8(7)11/h2-5H,12H2,1H3
• InChIKey: SWCPSBUORKBJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine
• Synonyms: 4-(2-Chlorophenyl)-3-methylisoxazol-5-amine

Database IDs

• CAS Number: 924871-30-7
• MDL Number: MFCD08446441
• PubChem SID: 162089728
• PubChem CID: 16637323

CALCULATED PROPERTIES

• Acid pKa: 15.733438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9803113
• LogD (pH = 7.4): 1.9807904
• Log P: 1.9807965
• Molar Refractivity: 55.9862 cm^3
• Polarizability: 22.031593 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.695
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%; 95+%