N-(3-aminophenyl)-2-methoxyacetamide

• ChemBase ID: 45395
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(Nc1cc(N)ccc1)COC
• Canonical SMILES: COCC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C9H12N2O2/c1-13-6-9(12)11-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: QICBWWXNGYJZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-methoxyacetamide
• Synonyms: N-(3-Aminophenyl)-2-methoxyacetamide

Database IDs

• CAS Number: 187225-67-8
• MDL Number: MFCD09043391
• PubChem SID: 162050158
• PubChem CID: 11137720

CALCULATED PROPERTIES

• Acid pKa: 12.945619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19608869
• LogD (pH = 7.4): 0.20775667
• Log P: 0.20790869
• Molar Refractivity: 52.0748 cm^3
• Polarizability: 18.89107 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): -0.411

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%