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

• ChemBase ID: 253916
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: N1(C(=O)C(Cl)C)C(c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccs1)C(Cl)C
• InChI: InChI=1S/C11H14ClNOS/c1-8(12)11(14)13-6-2-4-9(13)10-5-3-7-15-10/h3,5,7-9H,2,4,6H2,1H3
• InChIKey: HEKRBRLZYDJCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12762342
• PubChem SID: 164309826
• PubChem CID: 56828238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6260908
• LogD (pH = 7.4): 2.6260908
• Log P: 2.6260908
• Molar Refractivity: 62.2201 cm^3
• Polarizability: 24.212828 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%