2-(4-methanesulfonylphenyl)propan-1-amine hydrochloride

• ChemBase ID: 243101
• Molecular Formular: C10H16ClNO2S
• Molecular Mass: 249.75754
• Monoisotopic Mass: 249.05902744
• SMILES: S(=O)(=O)(c1ccc(cc1)C(CN)C)C.Cl
• Canonical SMILES: NCC(c1ccc(cc1)S(=O)(=O)C)C.Cl
• InChI: InChI=1S/C10H15NO2S.ClH/c1-8(7-11)9-3-5-10(6-4-9)14(2,12)13;/h3-6,8H,7,11H2,1-2H3;1H
• InChIKey: AHMPROPZDVXSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)propan-1-amine hydrochloride
• Synonyms: 2-(4-methanesulfonylphenyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578591
• PubChem SID: 164299011
• PubChem CID: 71757166

CALCULATED PROPERTIES

• Acid pKa: 19.711128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.374717
• LogD (pH = 7.4): -1.3013043
• Log P: 0.59295684
• Molar Refractivity: 57.7616 cm^3
• Polarizability: 23.275042 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.191

Product Information

• Purity: 95%