4-(hydroxymethyl)-N-pentylbenzamide

• ChemBase ID: 300506
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: CCCCCNC(=O)c1ccc(cc1)CO
• Canonical SMILES: CCCCCNC(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C13H19NO2/c1-2-3-4-9-14-13(16)12-7-5-11(10-15)6-8-12/h5-8,15H,2-4,9-10H2,1H3,(H,14,16)
• InChIKey: HRSHRIJFXADCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-pentylbenzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-pentylbenzamide
• Synonyms: 4-Methoxy-N-n-pentylbenzamide

Database IDs

• CAS Number: 328015-11-8
• MDL Number: MFCD01212128

CALCULATED PROPERTIES

• Acid pKa: 14.60222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0486798
• LogD (pH = 7.4): 2.04868
• Log P: 2.04868
• Molar Refractivity: 65.3236 cm^3
• Polarizability: 24.819439 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• 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-P501A

Product Information

• Purity: 97%