2-chloro-1-[2-(thiophen-3-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 260643
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: N1(C(c2cscc2)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1cscc1
• InChI: InChI=1S/C10H12ClNOS/c11-6-10(13)12-4-1-2-9(12)8-3-5-14-7-8/h3,5,7,9H,1-2,4,6H2
• InChIKey: NLMJBFLSTICGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(thiophen-3-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(thiophen-3-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[2-(thiophen-3-yl)pyrrolidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD12798916
• PubChem SID: 164316553
• PubChem CID: 50988889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9248872
• LogD (pH = 7.4): 1.9248872
• Log P: 1.9248872
• Molar Refractivity: 57.9421 cm^3
• Polarizability: 22.379765 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%