N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide

• ChemBase编号: 154713
• 分子式: C22H20ClN3O4S
• 平均质量: 457.9299
• 单一同位素质量: 457.08630482
• SMILES: c1ccc2c(c1)CN(c1cc(ccc1O2)Cl)C(=O)NNC(=O)CCSCc1ccco1
• Canonical SMILES: O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCSCc1ccco1
• InChI: InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
• InChIKey: CQBVTZDISUKDSX-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-[(furan-2-ylmethyl)sulfanyl]propanehydrazide; 6-chloro-N'-{3-[(furan-2-ylmethyl)sulfanyl]propanoyl}-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbohydrazide
• 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-[(furan-2-ylmethyl)sulfanyl]propanehydrazide; 6-chloro-N'-{3-[(furan-2-ylmethyl)sulfanyl]propanoyl}-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbohydrazide
• 别名: 8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide; SC-51322; 8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic Acid 2-[3-[(2-Furanylmethyl) thio]-1-oxopropyl]hydrazide; 8-Chloro-2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]-dibenz(Z)[b,f][1,4]oxazepine-10(11H)-carboxylic acid hydrazide; SC-51322

登记号

• CAS号: 146032-79-3
• MDL号: MFCD00916246
• PubChem SID: 162248851
• PubChem CID: 9933831

理论计算性质

• Acid pKa: 9.282872
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5907006
• LogD (pH = 7.4): 3.5857618
• Log P: 3.590764
• 摩尔折射率: 119.4676 cm^3
• 极化性: 45.945087 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: ≥10 mg/mL; Methanol (Sparingly)
• 外观: Off-White Solid; white to off-white powder
• 熔点: 112-114°C

安全信息

• 保存条件: Refrigerator
• 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
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 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): C22H20ClN3O4S

详细说明

Sigma Aldrich - PZ0132

Biochem/physiol Actions
SC-51322 is a selective EP1 prostanoid receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - S199880

A selective E-prostanoid receptor subtype 1 (EP1) receptor antagonist which shows antihypertensive effects.

参考文献

• Guan, Y. et al.: J. Clin. Invest., 117, 2496 (2007)
• Piazuelo, E. et al.: Prostagland. Other Lipid Mediator, 81, 150 (2007)