4-amino-N-(4-aminophenyl)benzamide

• ChemBase ID: 89397
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: Nc1ccc(cc1)C(=O)Nc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)
• InChIKey: XPAQFJJCWGSXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-aminophenyl)benzamide
• IUPAC Traditional name: 4-amino-N-(4-aminophenyl)benzamide
• Synonyms: 4,4'-Diaminobenzanilide; 4,4′-Diaminobenzanilide; 4-Amino-N-(4-aminophenyl)benzamide; 4,4'-Diaminobenzanilide; 4,4′-二氨基苯酰替苯胺; 4,4'-二氨基-苯甲酰苯胺

Database IDs

• CAS Number: 785-30-8
• EC Number: 212-321-5
• MDL Number: MFCD00025361
• Beilstein Number: 2215469
• PubChem SID: 162076277; 24871236
• PubChem CID: 69917

CALCULATED PROPERTIES

• Acid pKa: 15.226553
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3955376
• LogD (pH = 7.4): 1.4071292
• Log P: 1.4072787
• Molar Refractivity: 70.9923 cm^3
• Polarizability: 25.214857 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 205-207 °C(lit.); 205-207°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NC6H4CONHC6H4NH2

DETAILS

Sigma Aldrich - 476315

Packaging
10 g in poly bottle