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

• ChemBase ID: 278995
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(cc(on1)N)c1c(Cl)cccc1
• Canonical SMILES: Nc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClN2O/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: VWFWYFUDDUOJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06199356
• PubChem SID: 164334905
• PubChem CID: 5204118

CALCULATED PROPERTIES

• Acid pKa: 15.736201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2352257
• LogD (pH = 7.4): 2.235276
• Log P: 2.2352767
• Molar Refractivity: 51.0227 cm^3
• Polarizability: 20.273422 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%