3-cyano-1-methyl-2-[4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl]guanidine

• ChemBase编号: 153136
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: CC1CC(=O)NN=C1c1ccc(cc1)/N=C(\NC)/NC#N
• Canonical SMILES: N#CN/C(=N/c1ccc(cc1)C1=NNC(=O)CC1C)/NC
• InChI: InChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)
• InChIKey: NUHPODZZKHQQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-1-methyl-2-[4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl]guanidine
• IUPAC传统名: 3-cyano-1-methyl-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine
• 别名: N-Cyano-N′-methyl-N″-[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]guanidine; Siguazodan; SKF-94836

登记号

• CAS号: 115344-47-3
• MDL号: MFCD00867103
• PubChem SID: 162247276; 24277794
• PubChem CID: 72124

理论计算性质

• Acid pKa: 11.786929
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5713121
• LogD (pH = 7.4): 0.5335331
• Log P: 0.6867144
• 摩尔折射率: 80.7904 cm^3
• 极化性: 29.100784 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: freely soluble >5 mg/mL
• 外观: white solid
• 熔点: 268-268.9 °C(lit.)

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: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... PDE3A(5139), PDE3B(5140)

产品相关信息

• 纯度: >99% (HPLC)
• Empirical Formula (Hill Notation): C14H16N6O

详细说明

Sigma Aldrich - S3317

Biochem/physiol Actions
Phosphodiesterase III (PDE3) inhibitor
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline