2-amino-N-methylethane-1-sulfonamide hydrochloride

• ChemBase ID: 34417
• Molecular Formular: C3H11ClN2O2S
• Molecular Mass: 174.64964
• Monoisotopic Mass: 174.02297628
• SMILES: S(=O)(=O)(CCN)NC.Cl
• Canonical SMILES: NCCS(=O)(=O)NC.Cl
• InChI: InChI=1S/C3H10N2O2S.ClH/c1-5-8(6,7)3-2-4;/h5H,2-4H2,1H3;1H
• InChIKey: IMDTYQHPAJZVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-methylethanesulfonamide hydrochloride
• Synonyms: 2-Amino-N-methylethanesulfonamide hydrochloride

Database IDs

• CAS Number: 94987-87-8
• MDL Number: MFCD12027068
• PubChem SID: 160997724
• PubChem CID: 46736945

CALCULATED PROPERTIES

• Acid pKa: 12.04609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6453466
• LogD (pH = 7.4): -3.0389042
• Log P: -1.9563681
• Molar Refractivity: 31.0372 cm^3
• Polarizability: 13.169777 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%