2-benzylbutanedioic acid

• ChemBase编号: 92540
• 分子式: C11H12O4
• 平均质量: 208.21058
• 单一同位素质量: 208.07355886
• SMILES: OC(=O)CC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
• InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzylbutanedioic acid
• IUPAC传统名: benzylsuccinic acid
• 别名: DL-苄基丁二酸; α-苄基丁二酸; DL-Benzylsuccinic acid; alpha-Benzylsuccinic acid; 2-(Phenylmethyl)butanedioic Acid; Benzylsuccinic Acid; NSC 20708; D,L-Benzylsuccinic Acid; 2-Benzylbutane-1,4-dioic acid; 2-Benzylsuccinic acid; DL-BENZYLSUCCINIC ACID

登记号

• CAS号: 36092-42-9; 884-33-3
• EC号: 000-000-0
• MDL号: MFCD00055798
• Beilstein号: 1966188
• PubChem SID: 24892039; 162079238
• PubChem CID: 3858

理论计算性质

• Acid pKa: 4.2465076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26896077
• LogD (pH = 7.4): -2.918143
• Log P: 1.722876
• 摩尔折射率: 52.8075 cm^3
• 极化性: 20.605478 Å^3
• 极化表面积: 74.6 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: Dichloromethane; DMSO
• 外观: Off-White Solid
• 熔点: 160-161°C; 160-161°C; 161-163°C

安全信息

• 保存条件: -20°C; -20°C Freezer
• 保存注意事项: Irritant/Store at -20oC
• 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: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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 ... CPA1(1357), CPB1(1360), CPM(1368), CPN1(1369)

产品相关信息

• 纯度: ≥99%; 98+%

详细说明

Apollo Scientific Ltd - OR9200T

An effective inhibitor of carboxypeptidase A.

Sigma Aldrich - B8011

包装
1 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B8011.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - B292000

An effective inhibitor of carboxypeptidase A.

参考文献

• Okubo, T., et al.: Bioorg. Med. Chem., 12, 3569 (2004)
• Kuehner, S., et al.: J. Bacteriol., 187, 1493 (2004)
• Inhibitor of carboxypeptidase A: J. Biol. Chem., 247, 606 (1972).