1-methanesulfonylpiperidine-4-carbohydrazide

• ChemBase ID: 27401
• Molecular Formular: C7H15N3O3S
• Molecular Mass: 221.2773
• Monoisotopic Mass: 221.08341236
• SMILES: S(=O)(=O)(N1CCC(C(=O)NN)CC1)C
• Canonical SMILES: NNC(=O)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H15N3O3S/c1-14(12,13)10-4-2-6(3-5-10)7(11)9-8/h6H,2-5,8H2,1H3,(H,9,11)
• InChIKey: YUZFNWKJVZEGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-4-carbohydrazide
• IUPAC Traditional name: 1-methanesulfonylpiperidine-4-carbohydrazide
• Synonyms: 1-(Methylsulfonyl)piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD01572745
• PubChem SID: 160990708
• PubChem CID: 4074094

CALCULATED PROPERTIES

• Acid pKa: 12.30135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1207197
• LogD (pH = 7.4): -2.1182418
• Log P: -2.118205
• Molar Refractivity: 52.5485 cm^3
• Polarizability: 20.966675 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false