(1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 88718
• 分子式: C11H12O2
• 平均质量: 176.21178
• 单一同位素质量: 176.08372962
• SMILES: O=C([C@@H]1c2c(cccc2)CCC1)O
• Canonical SMILES: OC(=O)[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)/t10-/m0/s1
• InChIKey: VDLWTJCSPSUGOA-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• 别名: (S)-1,2,3,4-四氢-1-萘甲酸; (1S)-1-Carboxy-1,2,3,4-tetrahydronaphthalene; (1S)-1,2,3,4-Tetrahydro-1-naphthoic acid; (1S)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid; (S)-1,2,3,4-Tetrahydro-1-naphthoic acid; (1S)-1,2,3,4-Tetrahydro-1-naphthalenecarboxylic Acid; D-(-)-1,2,3,4-Tetrahydro-1-naphthoic Acid; (S)-1,2,3,4-Tetrahydro-1-naphthoic Acid

登记号

• CAS号: 85977-52-2
• MDL号: MFCD07368365
• PubChem SID: 162075637
• PubChem CID: 24820460

理论计算性质

• Acid pKa: 4.5662656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6677581
• LogD (pH = 7.4): -0.106403716
• Log P: 2.6482446
• 摩尔折射率: 49.7801 cm^3
• 极化性: 19.234285 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 55-57°C; 55-57°C
• 比旋光度: -12 (c=1 in ethanol)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 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

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - T294115

Intermediate in the preparation of Dipeptidyl Boronate Proteasome Inhibitors.

参考文献

• Zhu, Y., et al.: J. Med. Chem., 52, 4192 (2009)