1-(ethanesulfonyl)piperidin-4-amine

• ChemBase ID: 254146
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(N1CCC(CC1)N)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)N
• InChI: InChI=1S/C7H16N2O2S/c1-2-12(10,11)9-5-3-7(8)4-6-9/h7H,2-6,8H2,1H3
• InChIKey: PCJDRCGDIIPPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperidin-4-amine
• IUPAC Traditional name: 1-(ethanesulfonyl)piperidin-4-amine
• Synonyms: 1-(ethylsulfonyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD06805737
• PubChem SID: 164310056
• PubChem CID: 16776186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3854804
• LogD (pH = 7.4): -3.8151567
• Log P: -1.3677224
• Molar Refractivity: 48.1145 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: 51 - 53°C
• Hydrophobicity(logP): -0.877

Product Information

• Purity: 95%