3-[(E)-2-(2H5)phenyldiazen-1-yl]pyridine-2,6-diamine

• ChemBase编号: 176477
• 分子式: C11H11N5
• 平均质量: 213.23854
• 单一同位素质量: 213.10144538
• SMILES: c1(ccc(c(n1)N)/N=N/c1ccccc1)N
• Canonical SMILES: Nc1ccc(c(n1)N)/N=N/c1ccccc1
• InChI: InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+
• InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-(^2H₅)phenyldiazen-1-yl]pyridine-2,6-diamine
• IUPAC传统名: 3-[(E)-2-(^2H₅)phenyldiazen-1-yl]pyridine-2,6-diamine
• 别名: 3-(2-Phenyldiazenyl)-2,6-pyridinediamine-d5 Hydrochloride; 3-(Phenylazo)-2,6-pyridinediamine-d5; 2,6-Diamino-3-phenylazopyridine-d5; Gastracid-d5; Gastrotest-d5; NSC 145895-d5; Phenazopyridine-d5

登记号

• PubChem SID: 164232387
• PubChem CID: 71751580

理论计算性质

• Acid pKa: 18.848724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4064969
• LogD (pH = 7.4): 2.5843492
• Log P: 2.6925302
• 摩尔折射率: 68.2479 cm^3
• 极化性: 22.971916 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P313752

Labelled Phenazopyridine (P313751). An azo dye used in treatment of urinary tract infections. Used as an analgesic (urinary tract).

参考文献

• Becker, B.A., et al.: Toxicol. Appl. Pharmacol., 1, 42 (1959)
• Blessel, K.W., et al.: Anal. Profiles Drug. Subs., 3, 465 (1959)
• Shang, E., et al.: Anal. Bioanal. Chem., 382, 216 (1959)