5-(4-chlorophenyl)-1,2-oxazole-3-carbohydrazide

• ChemBase ID: 37909
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(noc(c1)c1ccc(cc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN3O2/c11-7-3-1-6(2-4-7)9-5-8(14-16-9)10(15)13-12/h1-5H,12H2,(H,13,15)
• InChIKey: LAFWUHGEVDKVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,2-oxazole-3-carbohydrazide
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,2-oxazole-3-carbohydrazide
• Synonyms: 5-(4-Chlorophenyl)isoxazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD08446411
• PubChem SID: 161001216
• PubChem CID: 25220766

CALCULATED PROPERTIES

• Acid pKa: 12.272901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4486394
• LogD (pH = 7.4): 1.4490666
• Log P: 1.4490772
• Molar Refractivity: 60.509 cm^3
• Polarizability: 23.430054 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false