1-(4-methoxybenzoyl)pyrrolidine

• ChemBase ID: 300632
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: COc1ccc(cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c1-15-11-6-4-10(5-7-11)12(14)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: QTVNUTRPVMDAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-methoxybenzoyl)pyrrolidine
• Synonyms: 1-(4-Methoxybenzoyl)pyrrolidine

Database IDs

• CAS Number: 69838-98-8
• MDL Number: MFCD00684253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5193642
• LogD (pH = 7.4): 1.5193645
• Log P: 1.5193645
• Molar Refractivity: 58.934 cm^3
• Polarizability: 22.313078 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%