1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

• ChemBase ID: 116659
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: N1(C(=O)CC(C1)C(=O)Cl)c1cc(c(cc1)C)C
• Canonical SMILES: ClC(=O)C1CC(=O)N(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14ClNO2/c1-8-3-4-11(5-9(8)2)15-7-10(13(14)17)6-12(15)16/h3-5,10H,6-7H2,1-2H3
• InChIKey: NYQRJPLHIVKLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
• Synonyms: 1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarbonyl chloride

Database IDs

• MDL Number: MFCD11941436
• PubChem SID: 162101032
• PubChem CID: 45496498

CALCULATED PROPERTIES

• Acid pKa: 16.536892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2408495
• LogD (pH = 7.4): 2.2408495
• Log P: 2.2408495
• Molar Refractivity: 66.959 cm^3
• Polarizability: 25.48618 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.985

Product Information

• Purity: 95+%