1-methanesulfonylpropan-2-amine hydrochloride

• ChemBase ID: 274413
• Molecular Formular: C4H12ClNO2S
• Molecular Mass: 173.66158
• Monoisotopic Mass: 173.02772731
• SMILES: S(=O)(=O)(CC(N)C)C.Cl
• Canonical SMILES: CC(CS(=O)(=O)C)N.Cl
• InChI: InChI=1S/C4H11NO2S.ClH/c1-4(5)3-8(2,6)7;/h4H,3,5H2,1-2H3;1H
• InChIKey: GEMOSNJUPNGFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpropan-2-amine hydrochloride
• IUPAC Traditional name: 1-methanesulfonylpropan-2-amine hydrochloride
• Synonyms: 1-methanesulfonylpropan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD15176476
• PubChem SID: 164330323
• PubChem CID: 54593155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2560754
• LogD (pH = 7.4): -2.6774693
• Log P: -1.5291913
• Molar Refractivity: 32.405 cm^3
• Polarizability: 13.832649 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -1.333

Product Information

• Purity: 95%