N-cyclopentyl-4-(hydroxymethyl)benzamide

• ChemBase ID: 300423
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1cc(ccc1CO)C(=O)NC1CCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C13H17NO2/c15-9-10-5-7-11(8-6-10)13(16)14-12-3-1-2-4-12/h5-8,12,15H,1-4,9H2,(H,14,16)
• InChIKey: VKCQGDLXSSLCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(hydroxymethyl)benzamide
• Synonyms: N-Cyclopentyl-4-methoxybenzamide

Database IDs

• MDL Number: MFCD00751470

CALCULATED PROPERTIES

• Acid pKa: 14.644122
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.634914
• LogD (pH = 7.4): 1.6349143
• Log P: 1.6349143
• Molar Refractivity: 63.2622 cm^3
• Polarizability: 24.091663 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• 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%