5-phenyl-4,5-dihydro-1,3-oxazol-2-amine

• ChemBase编号: 1286
• 分子式: C9H10N2O
• 平均质量: 162.1885
• 单一同位素质量: 162.07931295
• SMILES: O1C(CN=C1N)c1ccccc1
• Canonical SMILES: NC1=NCC(O1)c1ccccc1
• InChI: InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
• InChIKey: SYAKTDIEAPMBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-4,5-dihydro-1,3-oxazol-2-amine
• IUPAC传统名: aminorex fumarate; aminorex
• 商标名: Apiquel; Monocil
• 别名: 2-Amino-5-phenyl-2-oxazoline; Aminoxafen; Apiquel; CPDD 0039; McN 742; NSC 66592; NSC 66952; Aminorex; 4,5-Dihydro-5-phenyl-2-oxazolamine; Aminoxaphen; Aminorex

登记号

• CAS号: 2207-50-3
• MDL号: MFCD00214070
• PubChem SID: 46507089; 160964746
• PubChem CID: 16630

理论计算性质

JChem

• Acid pKa: 19.475702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39614096
• LogD (pH = 7.4): 1.1140741
• Log P: 1.4621556
• 摩尔折射率: 45.7481 cm^3
• 极化性: 17.671291 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.16
• LOG S: -2.31
• 溶解度: 7.92e-01 g/l

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble; ethanol: soluble; H2O: insoluble
• 外观: white solid

安全信息

• RTECS编号: RQ4500000
• 欧盟危险性物质标志: 剧毒(Highly 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): 2
• 危险公开号: 26/27/28
• 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: H300-H310-H330
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 毒品管制信息: USDEA Schedule I; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• Empirical Formula (Hill Notation): C9H10N2O

详细说明

DrugBank - DB01490

• Drug Groups: illicit; experimental
• Description: An amphetamine-like anorectic agent. It may cause pulmonary hypertension. [PubChem]
• External Links: Wikipedia

Sigma Aldrich - A170

Substrates
Anorexic; a substrate of the serotonin transporter that also releases serotonin from platelets.

Toronto Research Chemicals - A629200

Aminorex is a metabolite of Levamisole (L331100). Aminorex is an anorectic stimulant drug of the 2-amino-5-aryl oxazoline class. Aminorex has been shown to have locomotor stimulant effects similar to Methamphetamine (M258795).

参考文献

• Poos, G., et al.: J. Med. Chem., 6, 266 (1963)
• Watson, A., et al.: Res. Vet. Sci., 45, 411 (1963)
• Russell, B., et al.: Pharmacol. Biochem. Behav., 51, 375 (1963)