1-methanesulfonylpiperidin-4-amine

• ChemBase ID: 67422
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: N1(CCC(CC1)N)S(=O)(=O)C
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C6H14N2O2S/c1-11(9,10)8-4-2-6(7)3-5-8/h6H,2-5,7H2,1H3
• InChIKey: FLQSRSQNICPZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidin-4-amine
• IUPAC Traditional name: 1-methanesulfonylpiperidin-4-amine
• Synonyms: 4-Amino-1-(methylsulfonyl)piperidine; 1-(methylsulfonyl)-4-piperidinamine; 4-AMINO-1-METHANESULFONYLPIPERIDINE

Database IDs

• CAS Number: 402927-97-3
• MDL Number: MFCD06805736
• PubChem SID: 162033157
• PubChem CID: 11355826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.894478
• LogD (pH = 7.4): -4.324154
• Log P: -1.8767196
• Molar Refractivity: 43.2421 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%