N-(4-amino-5-methoxy-2-methylphenyl)benzamide

• ChemBase ID: 85866
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: N(c1cc(c(cc1C)N)OC)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2)c(cc1N)C
• InChI: InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: VENDXQNWODZJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-5-methoxy-2-methylphenyl)benzamide
• IUPAC Traditional name: N-(4-amino-5-methoxy-2-methylphenyl)benzamide
• Synonyms: 4-Benzoylamino-2-methoxy-5-methylbenzeneamine; Azoic Diazo No. 41; Fast Violet B; N-(4-amino-5-methoxy-2-methylphenyl)benzamide

Database IDs

• CAS Number: 99-21-8
• EC Number: 202-740-1
• MDL Number: MFCD00064435
• PubChem SID: 24852011; 162072982
• PubChem CID: 66830
• Color Index Number: 37165

CALCULATED PROPERTIES

• Acid pKa: 12.337356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5749705
• LogD (pH = 7.4): 2.591732
• Log P: 2.5919547
• Molar Refractivity: 77.7963 cm^3
• Polarizability: 28.357023 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-188 °C(lit.)
• Absorption Wavelength: λmax 297 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C15H16N2O2

DETAILS

Sigma Aldrich - 201588

Packaging
25 g in glass bottle