1-(ethanesulfonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 34061
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: C1N(CCC(C1)N)S(=O)(=O)CC.Cl
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-2-12(10,11)9-5-3-7(8)4-6-9;/h7H,2-6,8H2,1H3;1H
• InChIKey: RMCIXAGYCNUNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(ethanesulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(Ethylsulfonyl)piperidin-4-amine hydrochloride; 1-(ethanesulfonyl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD12026984
• PubChem SID: 160997368
• PubChem CID: 44120476

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: 239 - 241°C
• Hydrophobicity(logP): -0.877

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%