3-[(Z)-2-phenyldiazen-1-yl]pyridine-2,6-diamine hydrochloride

• ChemBase ID: 295759
• Molecular Formular: C11H12ClN5
• Molecular Mass: 249.69948
• Monoisotopic Mass: 249.07812309
• SMILES: c1ccc(cc1)/N=N\c1ccc(nc1N)N.Cl
• Canonical SMILES: Nc1ccc(c(n1)N)/N=N\c1ccccc1.Cl
• InChI: InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15-
• InChIKey: QQBPIHBUCMDKFG-YFKNTREVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(Z)-2-phenyldiazen-1-yl]pyridine-2,6-diamine hydrochloride
• IUPAC Traditional name: 3-[(Z)-2-phenyldiazen-1-yl]pyridine-2,6-diamine hydrochloride
• Synonyms: 2,6-Diamino-3-(phenylazo)pyridine; Phenazopyridine hydrochloride; 3-Phenylazo-2,6-diaminopyridine hydrochloride; 3-苯基偶氮-2,6-二氨基吡啶盐酸盐

Database IDs

• CAS Number: 136-40-3
• EC Number: 205-243-8
• MDL Number: MFCD00035347
• PubChem SID: 180681290
• PubChem CID: 8691

CALCULATED PROPERTIES

• Acid pKa: 18.848724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4064969
• LogD (pH = 7.4): 2.5843492
• Log P: 2.6925302
• Molar Refractivity: 68.2479 cm^3
• Polarizability: 22.945698 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 240°C dec.

Safety Information

• RTECS: US7875000
• European Hazard Symbols: X
• Risk Statements: 22-40-42/43
• Safety Statements: 22-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H317-H334-H351
• GHS Precautionary statements: P285-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%