2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 260521
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: N1(C(c2ccc(cc2)OC)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1ccc(cc1)OC
• InChI: InChI=1S/C13H16ClNO2/c1-17-11-6-4-10(5-7-11)12-3-2-8-15(12)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3
• InChIKey: SQPAYSUNQXZZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD13154469
• PubChem SID: 164316431
• PubChem CID: 50989252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.986774
• LogD (pH = 7.4): 1.986774
• Log P: 1.986774
• Molar Refractivity: 67.2995 cm^3
• Polarizability: 26.20665 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%