3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine

• ChemBase编号: 154754
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)Nc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)Nc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)/t15-/m1/s1
• InChIKey: YPFIYPNOWVPAPR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
• IUPAC传统名: 3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
• 别名: 3-(N-Methylpyrrolidin-2R-ylmethyl)-5-(3-nitropyrid-2- yl)amino-1H-indole; 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-p yridinyl)-1H-indol-5-amine; CP-135807; 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine; (R)-3-[(1-Methyl-2-pyrrolidinyl)methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine; CP 135807; CP-135807

登记号

• CAS号: 151272-90-1
• MDL号: MFCD00921453
• PubChem SID: 162248892
• PubChem CID: 5487088

理论计算性质

• Acid pKa: 12.659166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3890052
• LogD (pH = 7.4): 2.4693773
• Log P: 4.8243256
• 摩尔折射率: 101.6209 cm^3
• 极化性: 38.9871 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: ≥5 mg/mL; Methanol
• 外观: brown-red powder; Dark Brown Solid
• 熔点: 158-161°C
• 比旋光度: [α]/D +100 to +120°, c = 0.025 mg/mL in methanol

安全信息

• 保存条件: Refrigerator
• RTECS编号: NL2412000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H21N5O2

详细说明

Sigma Aldrich - PZ0121

Biochem/physiol Actions
CP-135807 is a selective 5-HT1D agonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - C781275

A selective 5-HT1D receptor agonist.

参考文献

• Mansbach, R.S. et al.: Psychopharmacol., 128, 313 (1996)
• Rollema,H. et al.: Mon. Mol. Neurosci. Pro. Int. Conf. In Vivo Meth., 199 (1996)