12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one

• ChemBase编号: 132940
• 分子式: C9H5BrN2O3
• 平均质量: 269.0516
• 单一同位素质量: 267.94835403
• SMILES: c1cc2c(cc1Br)n1c(noc1=O)CO2
• Canonical SMILES: Brc1ccc2c(c1)n1c(CO2)noc1=O
• InChI: InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
• InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraen-3-one
• IUPAC传统名: 12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraen-3-one
• 别名: 4H-8-Bromo-1,2,4-oxadiazolo[3,4-d]benz[b][1,4]oxazin-1-one; NS 2028

登记号

• CAS号: 204326-43-2
• MDL号: MFCD01530052
• PubChem SID: 24278068; 162227217
• PubChem CID: 4551

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0014803
• LogD (pH = 7.4): 2.0014803
• Log P: 2.0014803
• 摩尔折射率: 53.417 cm^3
• 极化性: 20.76752 Å^3
• 极化表面积: 51.13 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

• 溶解度: 2-hydroxypropyl-β-cyclodextrin: insoluble; DMSO: soluble13 mg/mL; ethanol: soluble4.8 mg/mL; H2O: insoluble
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... GUCY1A2(2977), GUCY1A3(2982), GUCY1B2(2974), GUCY1B3(2983)

详细说明

Sigma Aldrich - N211

Biochem/physiol Actions
Specific, soluble guanylyl cyclase inhibitor.
Legal Information
Sold under exclusive license from NeuroSearch A/S.