1-(2-methanesulfonylethyl)piperidin-4-amine

• ChemBase ID: 272908
• Molecular Formular: C8H18N2O2S
• Molecular Mass: 206.30572
• Monoisotopic Mass: 206.10889883
• SMILES: S(=O)(=O)(CCN1CCC(CC1)N)C
• Canonical SMILES: NC1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C8H18N2O2S/c1-13(11,12)7-6-10-4-2-8(9)3-5-10/h8H,2-7,9H2,1H3
• InChIKey: QALGAOIRWPAJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)piperidin-4-amine
• Synonyms: 1-(2-methanesulfonylethyl)piperidin-4-amine; 1-[2-(methylsulfonyl)ethyl]-4-piperidinamine

Database IDs

• CAS Number: 920111-82-6
• MDL Number: MFCD12806030
• PubChem SID: 164328818
• PubChem CID: 49817087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4755125
• LogD (pH = 7.4): -4.382388
• Log P: -1.9189602
• Molar Refractivity: 53.4373 cm^3
• Polarizability: 21.976345 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.572

Product Information

• Purity: 95%