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

• ChemBase ID: 260540
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: N1(C(c2ccc(cc2)OCC)CCC1)C(=O)CCl
• Canonical SMILES: CCOc1ccc(cc1)C1CCCN1C(=O)CCl
• InChI: InChI=1S/C14H18ClNO2/c1-2-18-12-7-5-11(6-8-12)13-4-3-9-16(13)14(17)10-15/h5-8,13H,2-4,9-10H2,1H3
• InChIKey: IEFRTCQZSNVJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089368
• PubChem SID: 164316450
• PubChem CID: 50988020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.343582
• LogD (pH = 7.4): 2.343582
• Log P: 2.343582
• Molar Refractivity: 72.0481 cm^3
• Polarizability: 28.04248 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%