2-chloro-N-(2,5-dimethoxyphenyl)propanamide

• ChemBase ID: 72334
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: N(C(=O)C(Cl)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Cl)C)OC
• InChI: InChI=1S/C11H14ClNO3/c1-7(12)11(14)13-9-6-8(15-2)4-5-10(9)16-3/h4-7H,1-3H3,(H,13,14)
• InChIKey: RMRDVDAALOHFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,5-dimethoxyphenyl)propanamide
• Synonyms: 2-Chloro-N-(2,5-dimethoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD06356456
• PubChem SID: 162037363
• PubChem CID: 532271

CALCULATED PROPERTIES

• Acid pKa: 11.687139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0017214
• LogD (pH = 7.4): 2.0017004
• Log P: 2.0017216
• Molar Refractivity: 63.0945 cm^3
• Polarizability: 23.962492 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.813

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%