N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrate hydrochloride

• ChemBase编号: 154847
• 分子式: C22H22Cl2N4O4
• 平均质量: 477.34048
• 单一同位素质量: 476.10181056
• SMILES: c1ccc2c(c1)CN(c1cc(ccc1O2)Cl)C(=O)NNC(=O)CCc1ccncc1.O.Cl
• Canonical SMILES: O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCc1ccncc1.O.Cl
• InChI: InChI=1S/C22H19ClN4O3.ClH.H2O/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15;;/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29);1H;1H2
• InChIKey: UEAWIGPAXPGSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrate hydrochloride
• IUPAC传统名: N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrate hydrochloride
• 别名: 8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[1-oxo-3-(4-pyridinyl)propyl]hydrazide monohydrochloride hydrate; SC-51089 hydrate

登记号

• MDL号: MFCD17215974
• PubChem SID: 162248985
• PubChem CID: 71312004

理论计算性质

• Acid pKa: 9.382773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9521945
• LogD (pH = 7.4): 3.0630846
• Log P: 3.0688226
• 摩尔折射率: 112.3457 cm^3
• 极化性: 43.250046 Å^3
• 极化表面积: 83.56 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: DMSO: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有毒(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): 3
• 危险公开号: 25-36/37/38
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H19ClN4O3·HCl · xH2O

详细说明

Sigma Aldrich - PZ0138

Biochem/physiol Actions
SC-51089 is a selective EP1 prostanoid receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.