2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine

• ChemBase编号: 511
• 分子式: C8H8Cl2N4
• 平均质量: 231.08192
• 单一同位素质量: 230.01260164
• SMILES: Clc1c(c(Cl)ccc1)/C=N/N=C(N)N
• Canonical SMILES: NC(=N/N=C/c1c(Cl)cccc1Cl)N
• InChI: InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)
• InChIKey: WDZVGELJXXEGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine
• IUPAC传统名: guanabenz
• 商标名: GBZ; Guanabenz Acetate; Guanabenz [USAN:INN]; Guanabenz(USAN); Guanabenzo [INN-Spanish]; Guanabenzum [INN-Latin]; Wy 8678 base; Wytensin
• 别名: Guanabenz

登记号

• CAS号: 5051-62-7
• PubChem SID: 160963974; 46505200
• PubChem CID: 5702063

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45415482
• LogD (pH = 7.4): 1.613309
• Log P: 1.713099
• 摩尔折射率: 58.1526 cm^3
• 极化性: 21.55975 Å^3
• 极化表面积: 76.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.25
• LOG S: -3.41
• 溶解度: 8.89e-02 g/l

分子性质

理化性质

• 疏水性(logP): 3.2

详细说明

DrugBank - DB00629

• Drug Groups: approved
• Description: An alpha-2 selective adrenergic agonist used as an antihypertensive agent. [PubChem]
• Indication: For management of High blood pressure
• Pharmacology: Guanabenz, a centrally acting α-2 adrenergic agonist, is indicated for treatment of hypertension.
• Toxicity: Excessive contraction of the pupils, irritability, low blood pressure, sleepiness, slow heartbeat, sluggishness
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic
• Absorption: Approximately 75% absorbed from gastrointestinal tract
• Half Life: 6 hours.
• Protein Binding: 90%
• External Links: Wikipedia; PDRhealth; Drugs.com