[5-(pyrrolidine-1-sulfonyl)furan-2-yl]methanamine hydrochloride

• ChemBase ID: 24592
• Molecular Formular: C9H15ClN2O3S
• Molecular Mass: 266.745
• Monoisotopic Mass: 266.04919103
• SMILES: S(=O)(=O)(c1oc(cc1)CN)N1CCCC1.Cl
• Canonical SMILES: NCc1ccc(o1)S(=O)(=O)N1CCCC1.Cl
• InChI: InChI=1S/C9H14N2O3S.ClH/c10-7-8-3-4-9(14-8)15(12,13)11-5-1-2-6-11;/h3-4H,1-2,5-7,10H2;1H
• InChIKey: AIGWOLPSCUCMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(pyrrolidine-1-sulfonyl)furan-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(pyrrolidine-1-sulfonyl)furan-2-yl]methanamine hydrochloride
• Synonyms: [5-(Pyrrolidin-1-ylsulfonyl)-2-furyl]methylamine hydrochloride

Database IDs

• MDL Number: MFCD16628197
• PubChem SID: 160987899
• PubChem CID: 56829414

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3557024
• LogD (pH = 7.4): -0.70955455
• Log P: -0.29226774
• Molar Refractivity: 55.6679 cm^3
• Polarizability: 22.548737 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false