{2-[(pyrrolidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride

• ChemBase ID: 243347
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: S(=O)(=O)(N1CCCC1)Cc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)N1CCCC1.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/c13-9-11-5-1-2-6-12(11)10-17(15,16)14-7-3-4-8-14;/h1-2,5-6H,3-4,7-10,13H2;1H
• InChIKey: ZHCNUQBLGPEJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(pyrrolidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride
• IUPAC Traditional name: {2-[(pyrrolidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride
• Synonyms: {2-[(pyrrolidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride

Database IDs

• MDL Number: MFCD22578652
• PubChem SID: 164299257
• PubChem CID: 71757230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.612764
• LogD (pH = 7.4): -1.386616
• Log P: 0.32033086
• Molar Refractivity: 68.6111 cm^3
• Polarizability: 27.477507 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%