N-(5-amino-2-methylphenyl)acetamide

• ChemBase ID: 22730
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(NC(=O)C)cc(N)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)C)N
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: UAZGSMMESOKKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)acetamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)acetamide
• Synonyms: N-(5-Amino-2-methylphenyl)acetamide; N-(5-Amino-2-methylphenyl)acetamide; 5'-Amino-2'-methylacetanilide; N1-(5-amino-2-methylphenyl)acetamide

Database IDs

• CAS Number: 5434-30-0
• MDL Number: MFCD00047859
• PubChem SID: 160986037
• PubChem CID: 79492

CALCULATED PROPERTIES

• Acid pKa: 14.413754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8600241
• LogD (pH = 7.4): 0.8949869
• Log P: 0.8954516
• Molar Refractivity: 50.6626 cm^3
• Polarizability: 18.109795 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C; 142 - 144°C
• Hydrophobicity(logP): -0.217

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%