5-amino-2-methoxybenzamide

• ChemBase ID: 57476
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(ccc(c1)N)OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1C(=O)N)N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: JMOGARYRWMUPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxybenzamide
• IUPAC Traditional name: 5-amino-2-methoxybenzamide
• Synonyms: 5-Amino-2-methoxybenzamide

Database IDs

• CAS Number: 22961-58-6
• MDL Number: MFCD11505326
• PubChem SID: 162062239
• PubChem CID: 21403385

CALCULATED PROPERTIES

• Acid pKa: 13.79291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1764451
• LogD (pH = 7.4): -0.1628866
• Log P: -0.16271111
• Molar Refractivity: 46.3 cm^3
• Polarizability: 16.841955 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false