2-methanesulfonyl-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 234961
• Molecular Formular: C5H14ClNO2S
• Molecular Mass: 187.68816
• Monoisotopic Mass: 187.04337737
• SMILES: S(=O)(=O)(C(CN)(C)C)C.Cl
• Canonical SMILES: NCC(S(=O)(=O)C)(C)C.Cl
• InChI: InChI=1S/C5H13NO2S.ClH/c1-5(2,4-6)9(3,7)8;/h4,6H2,1-3H3;1H
• InChIKey: CLHSOWWHCHHERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-2-methylpropan-1-amine hydrochloride
• IUPAC Traditional name: 2-methanesulfonyl-2-methylpropan-1-amine hydrochloride
• Synonyms: 2-methanesulfonyl-2-methylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22056348
• PubChem SID: 164290871
• PubChem CID: 71755401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6374152
• LogD (pH = 7.4): -2.033745
• Log P: -0.9442362
• Molar Refractivity: 37.2908 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: 194 - 196°C
• Hydrophobicity(logP): -0.934

Product Information

• Purity: 95%