N-[2-(aminomethyl)cyclopentyl]methanesulfonamide hydrochloride

• ChemBase ID: 237499
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NC1C(CN)CCC1)C.Cl
• Canonical SMILES: NCC1CCCC1NS(=O)(=O)C.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-7-4-2-3-6(7)5-8;/h6-7,9H,2-5,8H2,1H3;1H
• InChIKey: JMEJTUZKOXONFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(aminomethyl)cyclopentyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(aminomethyl)cyclopentyl]methanesulfonamide hydrochloride
• Synonyms: N-[2-(aminomethyl)cyclopentyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22369965
• PubChem SID: 164293409
• PubChem CID: 71755945

CALCULATED PROPERTIES

• Acid pKa: 11.296955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1024203
• LogD (pH = 7.4): -3.3782127
• Log P: -1.2948092
• Molar Refractivity: 47.3358 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%