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

• ChemBase ID: 122384
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(c(onc1C)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(N)onc1C
• InChI: InChI=1S/C10H9ClN2O/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,12H2,1H3
• InChIKey: UHWNZTCXHWOFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98947-25-2
• MDL Number: MFCD08446437
• PubChem SID: 162216737
• PubChem CID: 16394906

CALCULATED PROPERTIES

• Acid pKa: 16.043491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9802659
• LogD (pH = 7.4): 1.9807898
• Log P: 1.9807965
• Molar Refractivity: 55.9862 cm^3
• Polarizability: 22.019768 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true