[4-(pyrrolidine-1-sulfonyl)phenyl]methanamine hydrochloride

• ChemBase ID: 259029
• Molecular Formular: C11H17ClN2O2S
• Molecular Mass: 276.78288
• Monoisotopic Mass: 276.06992647
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCCC1.Cl
• InChI: InChI=1S/C11H16N2O2S.ClH/c12-9-10-3-5-11(6-4-10)16(14,15)13-7-1-2-8-13;/h3-6H,1-2,7-9,12H2;1H
• InChIKey: ZVYKINGCZINYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidine-1-sulfonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(pyrrolidine-1-sulfonyl)phenyl]methanamine hydrochloride
• Synonyms: [4-(pyrrolidine-1-sulfonyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11857920
• PubChem SID: 164314939
• PubChem CID: 42941917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.403903
• LogD (pH = 7.4): -1.3008076
• Log P: 0.55819464
• Molar Refractivity: 64.0237 cm^3
• Polarizability: 25.60407 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%