3-amino-4-methylbenzamide

• ChemBase ID: 265567
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(c1cc(c(cc1)C)N)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: VYBKAZXQKUFAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzamide
• IUPAC Traditional name: 3-amino-4-methylbenzamide
• Synonyms: 3-amino-4-methylbenzamide; 3-Amino-p-toluamide; 3-Amino-4-methylbenzamide; 3-氨基-4-甲基苯甲酰胺

Database IDs

• CAS Number: 19406-86-1
• EC Number: 243-039-0
• MDL Number: MFCD00035936
• PubChem SID: 164321477
• PubChem CID: 88043

CALCULATED PROPERTIES

• Acid pKa: 14.941032
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5065183
• LogD (pH = 7.4): 0.50835806
• Log P: 0.50838155
• Molar Refractivity: 44.878 cm^3
• Polarizability: 16.065147 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131°C; 129 - 131°C
• Hydrophobicity(logP): 0.197

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%