6-{[(4-chlorophenyl)formohydrazido]carbonyl}cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 41113
• Molecular Formular: C15H15ClN2O4
• Molecular Mass: 322.7436
• Monoisotopic Mass: 322.07203465
• SMILES: C(=O)(C1C(C(=O)O)CC=CC1)NNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NNC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C15H15ClN2O4/c16-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)15(21)22/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: MOCKPTILJDRBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(4-chlorophenyl)formohydrazido]carbonyl}cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-{[(4-chlorophenyl)formohydrazido]carbonyl}cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-{[2-(4-Chlorobenzoyl)hydrazino]carbonyl}-3-cyclohexene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02186201
• PubChem SID: 162045876
• PubChem CID: 2763815

CALCULATED PROPERTIES

• Acid pKa: 3.83207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14155127
• LogD (pH = 7.4): -1.4368368
• Log P: 1.8128065
• Molar Refractivity: 81.3658 cm^3
• Polarizability: 30.633034 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%