N-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-4-yl)propyl]sulfanyl}methanimidamide dihydrobromide

• ChemBase编号: 105644
• 分子式: C14H19Br2ClN4S
• 平均质量: 470.65346
• 单一同位素质量: 467.93856931
• SMILES: Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
• Canonical SMILES: N=C(NCc1ccc(cc1)Cl)SCCCc1c[nH]cn1.Br.Br
• InChI: InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H
• InChIKey: JIJQPEZAVLJZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-4-yl)propyl]sulfanyl}methanimidamide dihydrobromide
• IUPAC传统名: clobenpropit dihydrobromide; N-[(4-chlorophenyl)methyl][3-(1H-imidazol-4-yl)propyl]sulfanylmethanimidamide dihydrobromide
• 别名: [(4-Chlorophenyl)methyl]-3-(1H-imidazol-4-yl)propyl ester carbamimidothioic acid dihydrobromide; Clobenpropit dihydrobromide; VUF 9153; N-(4-Chlorobenzyl)-S-[3-(4(5)-imidazolyl)propyl]isothiourea; CLOBENPROPIT DIHYDROBROMIDE

登记号

• CAS号: 145231-45-4
• MDL号: MFCD00467655
• PubChem SID: 24892464; 162092720
• PubChem CID: 11213569

理论计算性质

• Acid pKa: 14.602266
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.14369537
• LogD (pH = 7.4): 0.9378065
• Log P: 3.1289587
• 摩尔折射率: 95.7201 cm^3
• 极化性: 32.678383 Å^3
• 极化表面积: 64.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >30 mg/mL; ethanol: soluble3.30 mg/mL; H2O: >20 mg/mL
• 外观: white solid

安全信息

• 保存条件: 2-8°C, Desiccate, Do Not Freeze
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

详细说明

MP Biomedicals - 02193638

Dihydrobromide
A specific H₃ histamine receptor antagonist capable of crossing the blood brain barrier.

Sigma Aldrich - C209

Biochem/physiol Actions
Selective H3 histamine receptor antagonist that crosses the blood-brain barrier.
Caution
Hygroscopic

参考文献

• Schlicker, et al., Fundam. Clin. Pharmacol. , 8 : 128 (1994).