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

• ChemBase ID: 237130
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(c2c(Cl)cccc2)coc1N
• Canonical SMILES: Nc1occ(n1)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClN2O/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: LCVLNQQCYQAJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16667974
• PubChem SID: 164293040
• PubChem CID: 62065008

CALCULATED PROPERTIES

• Acid pKa: 14.049447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4075093
• LogD (pH = 7.4): 2.4075806
• Log P: 2.4075816
• Molar Refractivity: 50.5101 cm^3
• Polarizability: 20.273758 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%