N-[1-(aminomethyl)cyclohexyl]methanesulfonamide hydrochloride

• ChemBase ID: 253560
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: S(=O)(=O)(NC1(CN)CCCCC1)C.Cl
• Canonical SMILES: NCC1(CCCCC1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c1-13(11,12)10-8(7-9)5-3-2-4-6-8;/h10H,2-7,9H2,1H3;1H
• InChIKey: PROJKJACUBBVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(aminomethyl)cyclohexyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[1-(aminomethyl)cyclohexyl]methanesulfonamide hydrochloride
• Synonyms: N-[1-(aminomethyl)cyclohexyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09054705
• PubChem SID: 164309470
• PubChem CID: 43810458

CALCULATED PROPERTIES

• Acid pKa: 11.11487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3326519
• LogD (pH = 7.4): -2.1608424
• Log P: -0.49187544
• Molar Refractivity: 51.8172 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.845

Product Information

• Purity: 95%
• Salt Data: HCl