N-(1-amino-2-methylpropan-2-yl)methanesulfonamide hydrochloride

• ChemBase ID: 272841
• Molecular Formular: C5H15ClN2O2S
• Molecular Mass: 202.7028
• Monoisotopic Mass: 202.05427641
• SMILES: S(=O)(=O)(NC(CN)(C)C)C.Cl
• Canonical SMILES: NCC(NS(=O)(=O)C)(C)C.Cl
• InChI: InChI=1S/C5H14N2O2S.ClH/c1-5(2,4-6)7-10(3,8)9;/h7H,4,6H2,1-3H3;1H
• InChIKey: AAOITSFLIQUGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-amino-2-methylpropan-2-yl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(1-amino-2-methylpropan-2-yl)methanesulfonamide hydrochloride
• Synonyms: N-(1-amino-2-methylpropan-2-yl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18483196
• PubChem SID: 164328751
• PubChem CID: 54592675

CALCULATED PROPERTIES

• Acid pKa: 12.055292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3620253
• LogD (pH = 7.4): -3.204817
• Log P: -1.4114056
• Molar Refractivity: 39.9704 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.468

Product Information

• Purity: 95%