1-(ethanesulfonyl)propan-2-amine hydrochloride

• ChemBase ID: 274418
• Molecular Formular: C5H14ClNO2S
• Molecular Mass: 187.68816
• Monoisotopic Mass: 187.04337737
• SMILES: S(=O)(=O)(CC(N)C)CC.Cl
• Canonical SMILES: CCS(=O)(=O)CC(N)C.Cl
• InChI: InChI=1S/C5H13NO2S.ClH/c1-3-9(7,8)4-5(2)6;/h5H,3-4,6H2,1-2H3;1H
• InChIKey: MGVGIPQKHLQWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(ethanesulfonyl)propan-2-amine hydrochloride
• Synonyms: 1-(ethanesulfonyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD15176479
• PubChem SID: 164330328
• PubChem CID: 54593157

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.746907
• LogD (pH = 7.4): -2.1681616
• Log P: -1.0201942
• Molar Refractivity: 37.0706 cm^3
• Polarizability: 15.662954 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.804

Product Information

• Purity: 95%