2-chloro-1-[2-(thiophen-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 251474
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: N1(C(c2sccc2)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1cccs1
• InChI: InChI=1S/C10H12ClNOS/c11-7-10(13)12-5-1-3-8(12)9-4-2-6-14-9/h2,4,6,8H,1,3,5,7H2
• InChIKey: QTNXVJJFLBKKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(thiophen-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(thiophen-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-2-thien-2-ylpyrrolidine

Database IDs

• MDL Number: MFCD07838490
• PubChem SID: 164307384
• PubChem CID: 16226874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0573266
• LogD (pH = 7.4): 2.0573266
• Log P: 2.0573266
• Molar Refractivity: 57.7262 cm^3
• Polarizability: 22.382582 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%