1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 241330
• Molecular Formular: C13H14ClNO5
• Molecular Mass: 299.70696
• Monoisotopic Mass: 299.05605023
• SMILES: N1(c2cc(c(cc2OC)OC)Cl)C(=O)CC(C1)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1N1CC(CC1=O)C(=O)O)Cl
• InChI: InChI=1S/C13H14ClNO5/c1-19-10-5-11(20-2)9(4-8(10)14)15-6-7(13(17)18)3-12(15)16/h4-5,7H,3,6H2,1-2H3,(H,17,18)
• InChIKey: OCUHZMWALJCXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06364961
• PubChem SID: 164297240
• PubChem CID: 4961599

CALCULATED PROPERTIES

• Acid pKa: 3.4446867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0754043
• LogD (pH = 7.4): -2.4218001
• Log P: 0.9693793
• Molar Refractivity: 70.7493 cm^3
• Polarizability: 27.606773 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%