2-benzyl-4,5-dihydro-1H-imidazole

• ChemBase编号: 676
• 分子式: C10H12N2
• 平均质量: 160.21568
• 单一同位素质量: 160.10004839
• SMILES: N1C(=NCC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1=NCCN1
• InChI: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
• InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-4,5-dihydro-1H-imidazole
• IUPAC传统名: tolazoline
• 商标名: Artonil; Benzazoline; Benzidazol; Benzolin; Benzylimidazoline; Dilatol Asi; Divascol; Imidalin; Imidaline; Kasimid; Lambril; Olitensol; Peripherine; Phenylmethylimidazoline; Prefaxil; Priscol; Priscoline; Tolazolin; Vasimid; Vasodil; Vasodilatan
• 别名: 2-苄基-2-咪唑啉; 2-苄基-4,5-二氢-1H-咪唑; 托拉佐林; 2-苯甲基咪唑啉; Tolazoline; 2-BENZYL-4,5-IMIDAZOLINE HYDROCHLORIDE; 4,5-dihydro-2-(phenylmethyl)-1h-imidazole; Benzidazol; NSC 35110; Phenylmethylimidazoline; 2-Benzyl-2-imidazoline; 2-Benzyl-4,5-dihydro-1H-imidazole; Tolazoline; 2-Benzylimidazoline

登记号

• CAS号: 59-97-2; 59-98-3
• EC号: 200-447-3; 200-448-9
• MDL号: MFCD00005182
• PubChem SID: 46505641; 160964139; 24857660
• PubChem CID: 5504

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.20981
• LogD (pH = 7.4): -1.0758278
• Log P: 1.2036402
• 摩尔折射率: 49.0693 cm^3
• 极化性: 18.839672 Å^3
• 极化表面积: 24.39 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: 2.05
• LOG S: -2.07
• 溶解度: 1.36e+00 g/l

分子性质

理化性质

• 溶解度: 373 mg/L
• 熔点: 174°C; 66-69 °C(lit.)
• 疏水性(logP): 1.5

安全信息

• RTECS编号: NJ1925000; NJ2350000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; R:22
• 安全公开号: 26-28-36/37/39-45; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... HTR1B(3351), HTR1D(3352)

产品相关信息

• 纯度: 97%; 99%
• Empirical Formula (Hill Notation): C10H12N2

详细说明

MP Biomedicals - 05201084

MP Biomedicals Rare Chemical collection

DrugBank - DB00797

• Drug Groups: approved
• Description: A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. [PubChem]
• Indication: For the treatment of pulmonary artery anomalies
• Pharmacology: Tolazoline is a pulmonary vasodilator indicated used to decrease pulmonary vascular resistance (PVR) in persistent pulmonary hypertension of the newborn (PPHN).
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia

Sigma Aldrich - 293490

包装
1, 5 g in glass bottle
Application
Reactant for synthesis of imidazoline-containing drug1
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 293490.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.