N-(2-aminoethyl)methanesulfonamide hydrochloride

• ChemBase ID: 55344
• Molecular Formular: C3H11ClN2O2S
• Molecular Mass: 174.64964
• Monoisotopic Mass: 174.02297628
• SMILES: C(CNS(=O)(=O)C)N.Cl
• Canonical SMILES: NCCNS(=O)(=O)C.Cl
• InChI: InChI=1S/C3H10N2O2S.ClH/c1-8(6,7)5-3-2-4;/h5H,2-4H2,1H3;1H
• InChIKey: YESJKZGCXPCJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)methanesulfonamide hydrochloride
• Synonyms: N-(2-Aminoethyl)methanesulfonamide hydrochloride

Database IDs

• CAS Number: 83019-89-0
• MDL Number: MFCD11040488
• PubChem SID: 162060107
• PubChem CID: 22609809

CALCULATED PROPERTIES

• Acid pKa: 11.846201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.044874
• LogD (pH = 7.4): -3.830448
• Log P: -2.1085572
• Molar Refractivity: 30.9134 cm^3
• Polarizability: 13.169777 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): -1.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%