N-cyclopropyl-2-(2-formylphenoxy)acetamide

• ChemBase ID: 279689
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(NC(=O)COc2c(C=O)cccc2)CC1
• Canonical SMILES: O=Cc1ccccc1OCC(=O)NC1CC1
• InChI: InChI=1S/C12H13NO3/c14-7-9-3-1-2-4-11(9)16-8-12(15)13-10-5-6-10/h1-4,7,10H,5-6,8H2,(H,13,15)
• InChIKey: YRXFPIPGNRIHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(2-formylphenoxy)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-(2-formylphenoxy)acetamide
• Synonyms: N-cyclopropyl-2-(2-formylphenoxy)acetamide

Database IDs

• MDL Number: MFCD08444776
• PubChem SID: 164335599
• PubChem CID: 7763004

CALCULATED PROPERTIES

• Acid pKa: 14.59778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8883582
• LogD (pH = 7.4): 0.8883582
• Log P: 0.8883582
• Molar Refractivity: 59.1199 cm^3
• Polarizability: 22.605104 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%