4,5,6,7-テトラヒドロ-1H-ベンズイミダゾール-5-カルボン酸

4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid

HCID 11030183

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 26751-24-6
標準SMILES: O=C(O)C1CCc2nc[nH]c2C1
InChIKey: LQXRWFGXMQZLIV-UHFFFAOYSA-N
分子式: C8H10N2O2
平均分子量: 166.18 g/mol
単同位体質量: 166.07422757

名称と識別子

優先名称: 4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid
IUPAC: 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
現地名: 4,5,6,7-テトラヒドロ-1H-ベンズイミダゾール-5-カルボン酸
英語名: 4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid
分子式: C8H10N2O2
分子量: 166.18

名称と別名

26751-24-64,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid4,5,6,7-tetrahydro-1H-benzo[d]imidazole-5-carboxylic acid4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acidMFCD038398664,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid1H-Benzimidazole-5-carboxylic acid, 4,5,6,7-tetrahydro-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid749184-49-4Ramosetron Impurity 4SCHEMBL3176454SCHEMBL6851022

名称をさらに表示

4,5,6,7-テトラヒドロ-1H-ベンズイミダゾール-5-カルボン酸4,5,6,7-テトラヒドロ-1H-ベンゾイミダゾール-5-カルボン酸4,5,6,7-Tetrahydro-1H-benzo[d]imidazole-6-carboxylic acidRamosetron Impurity 15Ramosetron Impurity 114,5,6,7-Tetrahydro-1H-benziMidazole-5-carboxylic4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic4,5,6,7-Tetrahydro-1H-benzimidazole-6-carboxylic acid1H-Benzimidazole-6-carboxylic acid, 4,5,6,7-tetrahydro-

CHEMBL17897984,5,6,7-Tetrahydro-1H-benzo[d]imidazole-5-carboxylicacidDTXSID40949560LQXRWFGXMQZLIV-UHFFFAOYSA-NAKOS005765993AC-6729SS-3113SY023404

データベース識別子

CAS: 26751-24-6
PubChem CID: 11030183
DTXSID: DTXSID40949560
ChEMBL: CHEMBL1789798
Nikkaji: J1.624.386H

物性

構造計算による物性

XLogP: 0.3
極性表面積: 66 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 195

物理化学的性質

沸点: 498.3 · 498.3±45.0 °C(Predicted)
比重(密度): 1.384 · 1.384±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.94 · 3.94±0.20(Predicted)
InChI: InChI=1S/C8H10N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,11,12)
InChIKey: LQXRWFGXMQZLIV-UHFFFAOYSA-N
SMILES: C1NC2CC(C(O)=O)CCC=2N=1

安全と法規制

安全データ

hazard_class: IRRITANT

化学と産業

応用分野

使用4,5,6,7-Tetrahydro-1H-benzimidazole-5-carboxylic Acid is a conformationally restricted inhibitor of active thrombin activatable fibrinolysis inhibitor (TAFI) . Activated TAFI protects fibrin clots against lysis.