2-(4-aminophenyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 229629
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c1(nc2c([nH]1)cc(N)cc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2)N
• InChI: InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)
• InChIKey: XAFOTXWPFVZQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1H-1,3-benzodiazol-5-amine; 2-(4-aminophenyl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(4-aminophenyl)-1H-1,3-benzodiazol-5-amine; 2-(4-aminophenyl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(4-Aminophenyl)-1H-benzo[d]imidazol-5-amine; 2-(4-Amino-phenyl)-3H-benzoimidazol-5-ylamine; 2-(4-aminophenyl)-1h-benzimidazol-5-amine

Database IDs

• CAS Number: 7621-86-5
• MDL Number: MFCD00043996
• PubChem SID: 164285539
• PubChem CID: 24260

CALCULATED PROPERTIES

• Acid pKa: 12.59223
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.54654473
• LogD (pH = 7.4): 1.5354942
• Log P: 1.6264223
• Molar Refractivity: 79.4709 cm^3
• Polarizability: 27.250786 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%; 95+%; 98%