1-methanesulfonylpiperidine-3-carbohydrazide

• ChemBase ID: 27418
• Molecular Formular: C7H15N3O3S
• Molecular Mass: 221.2773
• Monoisotopic Mass: 221.08341236
• SMILES: S(=O)(=O)(N1CC(C(=O)NN)CCC1)C
• Canonical SMILES: NNC(=O)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C7H15N3O3S/c1-14(12,13)10-4-2-3-6(5-10)7(11)9-8/h6H,2-5,8H2,1H3,(H,9,11)
• InChIKey: BRRAJOZHRMFWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-3-carbohydrazide
• IUPAC Traditional name: 1-methanesulfonylpiperidine-3-carbohydrazide
• Synonyms: 1-(Methylsulfonyl)piperidine-3-carbohydrazide

Database IDs

• CAS Number: 832741-28-3
• MDL Number: MFCD04969873
• PubChem SID: 160990725
• PubChem CID: 4045908

CALCULATED PROPERTIES

• Acid pKa: 12.285074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9635537
• LogD (pH = 7.4): -1.9623185
• Log P: -1.9622976
• Molar Refractivity: 52.3945 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