N-(4-amino-2,5-dimethoxyphenyl)benzamide

• ChemBase ID: 105937
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: COc1c(N)cc(OC)c(NC(=O)c2ccccc2)c1
• Canonical SMILES: COc1cc(N)c(cc1NC(=O)c1ccccc1)OC
• InChI: InChI=1S/C15H16N2O3/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: DDRCIGNRLHTTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2,5-dimethoxyphenyl)benzamide
• IUPAC Traditional name: N-(4-amino-2,5-dimethoxyphenyl)benzamide
• Synonyms: 4-Benzoylamino-2,5-dimethoxyaniline; Azoic Diazo No. 24; Fast Blue RR; Azoic Diazo 24; 4-Benzoylamino-2,5-dimethoxy-aniline; FAST BLUE RR BASE; 4-BENZOYL AMINO-2,5-DIMETHOXY ANILINE DIAZOTATE

Database IDs

• CAS Number: 6268-05-9
• EC Number: 228-441-6
• MDL Number: MFCD00008369
• PubChem SID: 24852010; 162087647
• PubChem CID: 80442
• Color Index Number: 37155

CALCULATED PROPERTIES

• Acid pKa: 11.424649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9159657
• LogD (pH = 7.4): 1.9207611
• Log P: 1.9208621
• Molar Refractivity: 79.2183 cm^3
• Polarizability: 29.114109 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168 °C(lit.)
• Absorption Wavelength: λmax 323 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C15H16N2O3

DETAILS

MP Biomedicals - 05213345

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195177

C.I. 37155

Sigma Aldrich - 201545

Packaging
5, 25 g in glass bottle