2-methanesulfonylethan-1-amine hydrochloride

• ChemBase ID: 34059
• Molecular Formular: C3H10ClNO2S
• Molecular Mass: 159.635
• Monoisotopic Mass: 159.01207725
• SMILES: S(=O)(=O)(CCN)C.Cl
• Canonical SMILES: NCCS(=O)(=O)C.Cl
• InChI: InChI=1S/C3H9NO2S.ClH/c1-7(5,6)3-2-4;/h2-4H2,1H3;1H
• InChIKey: AMYYUKGKCJKCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-methanesulfonylethanamine hydrochloride
• Synonyms: 2-(Methylsulfonyl)ethanamine hydrochloride; 2-methanesulfonylethan-1-amine hydrochloride; 2-(Methylsulphonyl)ethylamine hydrochloride; 2-Aminoethylmethylsulphone hydrochloride

Database IDs

• CAS Number: 104458-24-4
• MDL Number: MFCD03840162
• PubChem SID: 160997366
• PubChem CID: 17749886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5416303
• LogD (pH = 7.4): -2.887257
• Log P: -1.9457663
• Molar Refractivity: 27.9862 cm^3
• Polarizability: 12.006401 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.642

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%