1-(4-methylbenzenesulfonyl)piperidine-4-carbohydrazide

• ChemBase ID: 27406
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H19N3O3S/c1-10-2-4-12(5-3-10)20(18,19)16-8-6-11(7-9-16)13(17)15-14/h2-5,11H,6-9,14H2,1H3,(H,15,17)
• InChIKey: PWSIXGPDJIEVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperidine-4-carbohydrazide
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarbohydrazide; 1-[(4-methylphenyl)sulfonyl]piperidine-4-carbohydrazide

Database IDs

• CAS Number: 324531-31-9
• MDL Number: MFCD00759493
• PubChem SID: 160990713
• PubChem CID: 737620

CALCULATED PROPERTIES

• Acid pKa: 12.045187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50722766
• LogD (pH = 7.4): 0.50970167
• Log P: 0.50974244
• Molar Refractivity: 77.7387 cm^3
• Polarizability: 30.359049 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 137 °C
• Hydrophobicity(logP): 0.082

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%