4-(4-chlorophenyl)cyclohexane-1-carbohydrazide

• ChemBase ID: 83168
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: O=C(C1CCC(c2ccc(cc2)Cl)CC1)NN
• Canonical SMILES: NNC(=O)C1CCC(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)16-15/h5-9,11H,1-4,15H2,(H,16,17)
• InChIKey: DWFIARWELZHSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)cyclohexane-1-carbohydrazide
• IUPAC Traditional name: 4-(4-chlorophenyl)cyclohexane-1-carbohydrazide
• Synonyms: 4-(4-chlorophenyl)cyclohexanecarbohydrazide

Database IDs

• CAS Number: 368870-04-6
• MDL Number: MFCD03407308
• PubChem SID: 162070287
• PubChem CID: 2779771

CALCULATED PROPERTIES

• Acid pKa: 12.315735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8090906
• LogD (pH = 7.4): 2.8115692
• Log P: 2.811606
• Molar Refractivity: 69.6006 cm^3
• Polarizability: 26.909492 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%