3-methanesulfonylbutan-2-amine hydrochloride

• ChemBase ID: 278174
• Molecular Formular: C5H14ClNO2S
• Molecular Mass: 187.68816
• Monoisotopic Mass: 187.04337737
• SMILES: S(=O)(=O)(C(C(N)C)C)C.Cl
• Canonical SMILES: CC(C(S(=O)(=O)C)C)N.Cl
• InChI: InChI=1S/C5H13NO2S.ClH/c1-4(6)5(2)9(3,7)8;/h4-5H,6H2,1-3H3;1H
• InChIKey: LEEOGCCASRLWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbutan-2-amine hydrochloride
• IUPAC Traditional name: 3-methanesulfonylbutan-2-amine hydrochloride
• Synonyms: 3-methanesulfonylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD19982523
• PubChem SID: 164334084
• PubChem CID: 54594846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7253854
• LogD (pH = 7.4): -2.1814146
• Log P: -0.96042705
• Molar Refractivity: 36.9476 cm^3
• Polarizability: 15.662954 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -1.024

Product Information

• Purity: 95%