2-imino-1-methylimidazolidin-4-one

• ChemBase编号: 119388
• 分子式: C4H7N3O
• 平均质量: 113.11788
• 单一同位素质量: 113.05891186
• SMILES: C1(=N)NC(=O)CN1C
• Canonical SMILES: O=C1NC(=N)N(C1)C
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
• InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-imino-1-methylimidazolidin-4-one
• IUPAC传统名: creatinina
• 别名: 肌酸酐; 2-imino-1-methylimidazolidin-4-one; Creatinine; 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Hydrochloride; 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Monohydrochloride; CP 945598; CP 945598-01; Otenabant Hydrochloride; CP 945598 Hydrochloride; 2-Imino-1-methylimidazolidin-4-one; Creatinine

登记号

• CAS号: 60-27-5; 686347-12-6
• EC号: 200-466-7
• MDL号: MFCD00059730
• Beilstein号: 112061
• 默克索引号: 142569
• PubChem SID: 162107561
• PubChem CID: 588

理论计算性质

• Acid pKa: 11.70301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0657367
• LogD (pH = 7.4): -1.0645202
• Log P: -1.0644829
• 摩尔折射率: 38.8128 cm^3
• 极化性: 10.516907 Å^3
• 极化表面积: 56.19 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ca 255°C dec.

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 95+%; 98%
• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - C781420

CP 945598 is a selective, high affinity CB1 antagonist (Ki values are 0.7 and 0.12 nM in binding and functional assays respectively). Displays low affinity for CB2 receptors (Ki = 7600 nM).

参考文献

• Griffith, et al.: J. Med. Chem., 52, 234 (2009)
• Hadcock, et al.: Biochem. Biophys. Res. Commun., 394, 366 (2009)
• Reacts with aromatic aldehydes in a route to derivatives of N-methylphenylalanine: Org. Synth. Coll., 3, 586 (1955):