N-[2-(methylamino)ethyl]methanesulfonamide hydrochloride

• ChemBase ID: 274345
• Molecular Formular: C4H13ClN2O2S
• Molecular Mass: 188.67622
• Monoisotopic Mass: 188.03862635
• SMILES: S(=O)(=O)(NCCNC)C.Cl
• Canonical SMILES: CNCCNS(=O)(=O)C.Cl
• InChI: InChI=1S/C4H12N2O2S.ClH/c1-5-3-4-6-9(2,7)8;/h5-6H,3-4H2,1-2H3;1H
• InChIKey: KOWKLRCTVDADQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(methylamino)ethyl]methanesulfonamide hydrochloride
• Synonyms: N-[2-(methylamino)ethyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18838784
• PubChem SID: 164330255
• PubChem CID: 54593131

CALCULATED PROPERTIES

• Acid pKa: 11.574734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.712904
• LogD (pH = 7.4): -3.2398295
• Log P: -1.6759769
• Molar Refractivity: 35.688 cm^3
• Polarizability: 14.991998 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.871

Product Information

• Purity: 95%