N-(3-amino-4-methoxyphenyl)acetamide

• ChemBase ID: 55923
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(cc(NC(=O)C)ccc1OC)N
• Canonical SMILES: COc1ccc(cc1N)NC(=O)C
• InChI: InChI=1S/C9H12N2O2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: SJWQCBCAGCEWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(3-amino-4-methoxyphenyl)acetamide
• Synonyms: N-(3-Amino-4-methoxyphenyl)acetamide

Database IDs

• CAS Number: 6375-47-9
• MDL Number: MFCD00008676
• PubChem SID: 162060686
• PubChem CID: 80779

CALCULATED PROPERTIES

• Acid pKa: 14.884568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21377039
• LogD (pH = 7.4): 0.22422402
• Log P: 0.22435896
• Molar Refractivity: 52.0846 cm^3
• Polarizability: 18.875584 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%