5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)-2-chlorobenzoic acid

• ChemBase编号: 154950
• 分子式: C23H15ClN2O6
• 平均质量: 450.828
• 单一同位素质量: 450.06186389
• SMILES: CC1=NN(C(=O)/C/1=C\c1ccc(o1)c1ccc(c(c1)C(=O)O)Cl)c1cccc(c1)C(=O)O
• Canonical SMILES: CC1=NN(C(=O)/C/1=C\c1ccc(o1)c1ccc(c(c1)C(=O)O)Cl)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)
• InChIKey: XZRBYOCWWJMJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)-2-chlorobenzoic acid
• IUPAC传统名: 5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl}furan-2-yl)-2-chlorobenzoic acid
• 别名: 5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}-2-furyl)-2-chlorobenzoic acid; X80

登记号

• CAS号: 292065-64-6
• MDL号: MFCD02086439
• PubChem SID: 162249088
• PubChem CID: 5346781

理论计算性质

• Acid pKa: 2.8909361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.026330695
• LogD (pH = 7.4): -2.5833986
• Log P: 4.127831
• 摩尔折射率: 116.3607 cm^3
• 极化性: 44.5575 Å^3
• 极化表面积: 120.41 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: >40 mg/mL
• 外观: orange powder

安全信息

• 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H15ClN2O6

详细说明

Sigma Aldrich - X3629

Biochem/physiol Actions
X80 is an inhibitor of xeroderma pigmentosum group A protein (XPA protein) required for the removal of all types of DNA lesions repaired by nucleotide excision repair Including both transcription coupled and global genomic nucleotide excision repair.