3-amino-N-methoxy-4-methylbenzamide hydrochloride

• ChemBase ID: 814528
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: Cl.c1(cc(c(cc1)C)N)C(=O)NOC
• Canonical SMILES: CONC(=O)c1ccc(c(c1)N)C.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-6-3-4-7(5-8(6)10)9(12)11-13-2;/h3-5H,10H2,1-2H3,(H,11,12);1H
• InChIKey: ABDWWRWRVOHJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methoxy-4-methylbenzamide hydrochloride
• IUPAC Traditional name: 3-amino-N-methoxy-4-methylbenzamide hydrochloride
• Synonyms: 3-amino-N-methoxy-4-methylbenzamide hydrochloride

Database IDs

• CAS Number: 607738-97-6

CALCULATED PROPERTIES

• Acid pKa: 13.016308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8818265
• LogD (pH = 7.4): 0.88314277
• Log P: 0.88316053
• Molar Refractivity: 51.1249 cm^3
• Polarizability: 18.613129 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%