2-(5-methylthiophen-2-yl)pyrrolidine hydrochloride

• ChemBase ID: 275036
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: c1(sc(cc1)C)C1NCCC1.Cl
• Canonical SMILES: Cc1ccc(s1)C1CCCN1.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-7-4-5-9(11-7)8-3-2-6-10-8;/h4-5,8,10H,2-3,6H2,1H3;1H
• InChIKey: MOGHVXZOBPPSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)pyrrolidine hydrochloride
• Synonyms: 2-(5-methylthiophen-2-yl)pyrrolidine hydrochloride; 2-(5-Methyl-2-thienyl)pyrrolidine hydrochloride; 2-(5-甲基-2-噻吩基)吡咯烷盐酸盐

Database IDs

• MDL Number: MFCD16251595
• PubChem SID: 164330946
• PubChem CID: 54593492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6745813
• LogD (pH = 7.4): -0.18972053
• Log P: 2.5559013
• Molar Refractivity: 48.4634 cm^3
• Polarizability: 18.899845 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.079

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 99%