2-羟基-3-异丙基-6-甲基苯甲酸

• 常用名: 2-羟基-3-异丙基-6-甲基苯甲酸
• 英文名: 2-HYDROXY-3-ISOPROPYL-6-METHYLBENZOIC ACID
• CAS号: 548-51-6
• 分子量: 194.22700
• 密度: 1.164g/cm3
• 沸点: 316.3ºC at 760mmHg
• 分子式: C₁₁H₁₄O₃
• 熔点: 127-129ºC(lit.)
• 闪点: 159.3ºC
• 符号: GHS07
• 信号词: Warning

2-羟基-3-异丙基-6-甲基苯甲酸名称

• 中文名: 2-羟基-3-异丙基-6-甲基苯甲酸
• 英文名: 2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid
• 中文别名: 瑞香[草]酚甲酸 | 2-羟基-6-甲基-3-(1-甲基乙基)苯甲酸 | 6-甲基-3-异丙基水杨酸 | 3-异丙基-6-甲基水杨酸

2-羟基-3-异丙基-6-甲基苯甲酸物理化学性质

• 密度: 1.164g/cm3
• 沸点: 316.3ºC at 760mmHg
• 熔点: 127-129ºC(lit.)
• 分子式: C₁₁H₁₄O₃
• 分子量: 194.22700
• 闪点: 159.3ºC
• 精确质量: 194.09400
• PSA: 57.53000
• LogP: 2.52220
• InChIKey: FNWNGQGTFICQJU-UHFFFAOYSA-N
• SMILES: Cc1ccc(C(C)C)c(O)c1C(=O)O
• 折射率: 1.562
• 储存条件: 室温，干燥，密封
• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.1

  2.氢键供体数量:2

  3.氢键受体数量:3

  4.可旋转化学键数量:2

  5.互变异构体数量:13

  6.拓扑分子极性表面积:57.5

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:213

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

2-羟基-3-异丙基-6-甲基苯甲酸毒性和生态

2-羟基-3-异丙基-6-甲基苯甲酸安全信息

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): 26-37/39
• 危险品运输编码: NONH for all modes of transport
• RTECS号: GZ6002990

2-羟基-3-异丙基-6-甲基苯甲酸靶点实验

查看更多实验

实验名称：Luminescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：mu-type opioid receptor isoform MOR-1 [Homo sapiens] External Id：OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN

实验名称：QFRET-based biochemical primary high throughput screening assay to identify exosite i... 来源：The Scripps Research Institute Molecular Screening Center 靶标：disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens] External Id：ADAM17_INH_QFRET_1536_1X%INH PRUN

实验名称：Fluorescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：muscarinic acetylcholine receptor M1 [Homo sapiens] External Id：CHRM1_AG_FLUO8_1536_1X%ACT PRUN

实验名称：qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in... 来源：NCGC 靶标：TDP1 protein [Homo sapiens] External Id：TDP1100

实验名称：qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in... 来源：NCGC 靶标：TDP1 protein [Homo sapiens] External Id：TDP1101

实验名称：Schnurri-3 Inhibitors: specific inducers of adult bone formation Measured in Cell-Bas... 来源：Broad Institute 靶标：N/A External Id：2134-01_Inhibitor_SinglePoint_HTS_Activity_Set2

实验名称：Fluorescence polarization to screen for inhibitor that competite the binding of FadD2... 来源：Broad Institute 靶标：FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE) External Id：2147-01_Inhibitor_SinglePoint_HTS_Activity

实验名称：The chemical genetic matrix (CGM) dataset as reported in Wildenhain et al. (2015) Pre... 来源：11924 靶标：N/A External Id：CGM data for Cell Systems paper Dec 2015

实验名称：Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste... 来源：Broad Institute 靶标：N/A External Id：7124-01_Inhibitor_SinglePoint_HTS_Activity

实验名称：qHTS for Inhibitors of AMA1-RON; Towards Development of Antimalarial Drug Lead: Prima... 来源：NCGC 靶标：apical membrane antigen 1, AMA1 [Plasmodium falciparum 3D7] External Id：AMA1100

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2-羟基-3-异丙基-6-甲基苯甲酸英文别名

• 3-Isopropyl-6-methylsalicylic acid
• 2-Thymolcarboxylic acid
• Orthothymotic acid
• o-Thymotic acid
• 6-Methyl-3-isopropylsalicylic acid
• o-Thymotinic acid
• 2-Hydroxy-3-isopropyl-6-methylbenzoic acid
• o-Thymolcarboxylic acid
• thymotic acid
• 2-Hydroxy-3-isopropyl-6-methyl-benzoesaeure
• 2-Thymotic acid