(1-methanesulfonylpiperidin-4-yl)methanamine

• ChemBase ID: 118443
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(N1CCC(CC1)CN)C
• Canonical SMILES: NCC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H16N2O2S/c1-12(10,11)9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3
• InChIKey: IMGMCBHZBZUFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfonylpiperidin-4-yl)methanamine
• IUPAC Traditional name: (1-methanesulfonylpiperidin-4-yl)methanamine
• Synonyms: {[1-(methylsulfonyl)piperidin-4-yl]methyl}amine; (1-methanesulfonylpiperidin-4-yl)methanamine

Database IDs

• CAS Number: 438585-61-6
• MDL Number: MFCD10016327
• PubChem SID: 162102539
• PubChem CID: 21025186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.431683
• LogD (pH = 7.4): -3.8191712
• Log P: -1.4161189
• Molar Refractivity: 48.0601 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Partition Coefficient: -1.099
• Hydrophobicity(logP): -0.787

Product Information

• Purity: 95%; 95+%