2-chloro-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 251454
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: N1(C(c2c(ccc(c2)OC)OC)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1cc(OC)ccc1OC
• InChI: InChI=1S/C14H18ClNO3/c1-18-10-5-6-13(19-2)11(8-10)12-4-3-7-16(12)14(17)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3
• InChIKey: RZXUCAQMZIQIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-2-(2,5-dimethoxyphenyl)pyrrolidine

Database IDs

• MDL Number: MFCD08166735
• PubChem SID: 164307364
• PubChem CID: 16226868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8291028
• LogD (pH = 7.4): 1.8291028
• Log P: 1.8291028
• Molar Refractivity: 73.7627 cm^3
• Polarizability: 28.745548 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%