3-amino-4-methoxybenzamide

• ChemBase ID: 123605
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1cc(c(cc1)OC)N)N
• Canonical SMILES: COc1ccc(cc1N)C(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: INCJNDAQNPWMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxybenzamide
• IUPAC Traditional name: 3-amino-4-methoxybenzamide
• Synonyms: 3-amino-4-methoxybenzamide; 3-Amino-p-anisamide; 3-Amino-4-methoxybenzamide; 3-氨基-4-甲氧基苯甲酰胺

Database IDs

• CAS Number: 17481-27-5
• EC Number: 241-497-6
• MDL Number: MFCD00017132
• PubChem SID: 162217958
• PubChem CID: 87135

CALCULATED PROPERTIES

• Acid pKa: 14.765874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16483337
• LogD (pH = 7.4): -0.16273788
• Log P: -0.16271111
• Molar Refractivity: 46.3 cm^3
• Polarizability: 16.84142 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 156-160°C
• Hydrophobicity(logP): -0.139

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%