2-amino-N-(3,4,5-trimethoxyphenyl)benzamide

• ChemBase ID: 54613
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2N)cc(c1OC)OC
• InChI: InChI=1S/C16H18N2O4/c1-20-13-8-10(9-14(21-2)15(13)22-3)18-16(19)11-6-4-5-7-12(11)17/h4-9H,17H2,1-3H3,(H,18,19)
• InChIKey: AFBDOTKADSTOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,4,5-trimethoxyphenyl)benzamide
• IUPAC Traditional name: 2-amino-N-(3,4,5-trimethoxyphenyl)benzamide
• Synonyms: 2-Amino-N-(3,4,5-trimethoxyphenyl)benzamide

Database IDs

• CAS Number: 20878-51-7
• MDL Number: MFCD10021566
• PubChem SID: 162059376
• PubChem CID: 28267773

CALCULATED PROPERTIES

• Acid pKa: 11.400886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4129915
• LogD (pH = 7.4): 2.4131472
• Log P: 2.4131908
• Molar Refractivity: 85.6815 cm^3
• Polarizability: 31.646887 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%