hydrogen 3-[(E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine chloride

• ChemBase ID: 287433
• Molecular Formular: C11H11ClN5-
• Molecular Mass: 248.69154
• Monoisotopic Mass: 248.07029806
• SMILES: c1c(/N=N/c2ccccc2)c(nc(c1)N)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/p-1/b16-15+
• InChIKey: QQBPIHBUCMDKFG-GEEYTBSJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 3-[(E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine chloride
• IUPAC Traditional name: hydrogen phenazopyridine chloride
• Synonyms: 3-Phenylazo-2,6-diaminopyridine hydrochloride

Database IDs

• CAS Number: 136-40-3
• MDL Number: MFCD00035347
• PubChem SID: 180672964
• PubChem CID: 657215

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

Product Information

• Purity: 98%