(2S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine; but-2-enedioic acid

• ChemBase编号: 154686
• 分子式: C15H16ClFN2O4
• 平均质量: 342.7499432
• 单一同位素质量: 342.0782629
• SMILES: C[C@@H](Cn1ccc2c1cc(c(c2)F)Cl)N.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: C[C@@H](Cn1ccc2c1cc(Cl)c(c2)F)N.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/t7-;/m0./s1
• InChIKey: CEPHEXXZGQBXGT-FJXQXJEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine; but-2-enedioic acid
• IUPAC传统名: (2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine; butenedioic acid
• 别名: (aS)-6-Chloro-5-fluoro-a-methyl-1H-indole-1-ethanamine monofumarate; Ro 60-0175

登记号

• MDL号: MFCD06798313
• PubChem SID: 162248824
• PubChem CID: 6446435

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.35367453
• LogD (pH = 7.4): 0.2564165
• Log P: 2.6620216
• 摩尔折射率: 59.431 cm^3
• 极化性: 24.042067 Å^3
• 极化表面积: 30.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: deionized water: soluble10 mg/mL
• 外观: solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C11H12ClFN2 ·C4H4O4

详细说明

Sigma Aldrich - R0408

Biochem/physiol Actions
Ro 60-0175 was originally reported to be a potent, selective 5-HT2C receptor agonist (with pKi values of 9, 7.5, 5.4, 5.2 and 5.6 for human 5-HT2C, 2A, 1A, 6 and 7 receptors respectively). That assignment has been questioned, however, supported by evidence from coadministration of Ro 60-0175 and SB 242084, a selective 5-HT2C antagonist.1