3-methanesulfonylpropan-1-amine hydrochloride

• ChemBase ID: 260851
• Molecular Formular: C4H12ClNO2S
• Molecular Mass: 173.66158
• Monoisotopic Mass: 173.02772731
• SMILES: S(=O)(=O)(CCCN)C.Cl
• Canonical SMILES: NCCCS(=O)(=O)C.Cl
• InChI: InChI=1S/C4H11NO2S.ClH/c1-8(6,7)4-2-3-5;/h2-5H2,1H3;1H
• InChIKey: VJABSSGXEWXCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpropan-1-amine hydrochloride
• IUPAC Traditional name: 3-methanesulfonylpropan-1-amine hydrochloride
• Synonyms: 3-methanesulfonylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09744144
• PubChem SID: 164316761
• PubChem CID: 21949285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.859723
• LogD (pH = 7.4): -3.822757
• Log P: -1.8858066
• Molar Refractivity: 33.2652 cm^3
• Polarizability: 13.832649 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -1.393

Product Information

• Purity: 95%