4-amino-3-methoxybenzamide

• ChemBase ID: 112932
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1cc(c(cc1)N)OC)N
• Canonical SMILES: COc1cc(ccc1N)C(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: IMIFTBDWIPJACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methoxybenzamide
• IUPAC Traditional name: 4-amino-3-methoxybenzamide
• Synonyms: 4-amino-3-methoxybenzamide

Database IDs

• CAS Number: 211374-82-2
• MDL Number: MFCD18338357
• PubChem SID: 162097581
• PubChem CID: 53923798

CALCULATED PROPERTIES

• Acid pKa: 14.936041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16617674
• LogD (pH = 7.4): -0.16275491
• Log P: -0.16271111
• Molar Refractivity: 46.3 cm^3
• Polarizability: 16.841198 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C

Product Information

• Purity: >97%