2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride

• ChemBase编号: 153514
• 分子式: C9H11Cl3N4
• 平均质量: 281.56944
• 单一同位素质量: 280.00492941
• SMILES: c1c(cc(c(c1Cl)NC1=NCCN1)Cl)N.Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1.Cl
• InChI: InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H
• InChIKey: OTQYGBJVDRBCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride; 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride
• IUPAC传统名: apraclonidine hydrochloride
• 别名: 2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride; 2-(4-Amino-2,6-dichloroanilino)-2-imidazoline hydrochloride; Apraclonidine hydrochloride; p-Aminoclonidine hydrochloride; 2-(4-amino-2,6-dichloroanilino)-2-imidazoline hydrochloride

登记号

• CAS号: 73218-79-8
• MDL号: MFCD00135922
• PubChem SID: 162247653; 24277751
• PubChem CID: 51763

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.65617114
• LogD (pH = 7.4): 0.5622336
• Log P: 1.6561627
• 摩尔折射率: 63.7892 cm^3
• 极化性: 23.09249 Å^3
• 极化表面积: 62.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble (Solutions may be stored for several days at 4 °C); 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble1.4 mg/mL (Solutions may be stored for several days at 4 °C); boiling water: soluble100 mg/mL (Solutions may be stored for several days at 4 °C); methanol: soluble (Solutions may be stored for several days at 4 °C)
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 23/24/25
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ADRA2A(150), ADRA2B(151), ADRA2C(152)

产品相关信息

• 纯度: 95+%; 98%
• Empirical Formula (Hill Notation): C9H10Cl2N4 · xHCl

详细说明

Sigma Aldrich - A0779

Biochem/physiol Actions
α2-adrenoceptor agonist.