2-(thiophen-2-ylmethyl)pyrrolidine hydrochloride

• ChemBase ID: 266432
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: c1(sccc1)CC1NCCC1.Cl
• Canonical SMILES: C1CNC(C1)Cc1cccs1.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-3-8(10-5-1)7-9-4-2-6-11-9;/h2,4,6,8,10H,1,3,5,7H2;1H
• InChIKey: YORBBALWVVWUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylmethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(thiophen-2-ylmethyl)pyrrolidine hydrochloride
• Synonyms: 2-(thiophen-2-ylmethyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD16622026
• PubChem SID: 164322342
• PubChem CID: 47002698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0405724
• LogD (pH = 7.4): -0.86608976
• Log P: 2.1987019
• Molar Refractivity: 48.2725 cm^3
• Polarizability: 18.900719 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%