N-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride

• ChemBase编号: 155515
• 分子式: C16H15Cl3FN3
• 平均质量: 374.6678032
• 单一同位素质量: 373.03155876
• SMILES: c1cc(cc(c1)F)CN(c1c(cccc1Cl)Cl)C1=NCCN1.Cl
• Canonical SMILES: Fc1cccc(c1)CN(c1c(Cl)cccc1Cl)C1=NCCN1.Cl
• InChI: InChI=1S/C16H14Cl2FN3.ClH/c17-13-5-2-6-14(18)15(13)22(16-20-7-8-21-16)10-11-3-1-4-12(19)9-11;/h1-6,9H,7-8,10H2,(H,20,21);1H
• InChIKey: TWVCONNNZSKLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride
• IUPAC传统名: N-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine hydrochloride
• 别名: 2-[N-(2,6-dichlorophenyl)-N-(4-fluorobenzyl)amino]-2-imidazoline hydrochloride; IMID-4F hydrochloride

登记号

• MDL号: MFCD03452939
• PubChem SID: 24278489; 162249653
• PubChem CID: 16219509

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3521924
• LogD (pH = 7.4): 3.805487
• Log P: 4.5231967
• 摩尔折射率: 88.1526 cm^3
• 极化性: 33.007954 Å^3
• 极化表面积: 27.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble >9 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98%
• Empirical Formula (Hill Notation): C16H14Cl2FN3 ·HCl

详细说明

Sigma Aldrich - I2279

Biochem/physiol Actions
Novel imidazoline-based K(ATP) channel blocker.