1H-ベンゾイミダゾール-2-プロパン酸
1H-ベンゾイミダゾール-2-プロピオン酸 · 1H-ベンゾイミダゾール-2-プロパン酸 · プロコダゾール · 3-(1H-ベンゾイミダゾール-2-イル)プロパン酸 · 3-(1H-ベンゾイミダゾール-2-イル)プロピオン酸 · 2-ベンズイミダゾ-ルプロピオン酸 · 2-ベンズイミダゾールプロピオン酸 · 3-(1H-ベンズイミダゾール-2-イル)プロパン酸
識別子と物理属性
| CAS No. | 23249-97-0 |
|---|---|
| 分子式 | C10H10N2O2 |
| 平均分子量 | 190.2 g/mol |
| 単同位体質量 | 190.07422757 g/mol |
| SMILES | O=C(O)CCc1nc2ccccc2[nH]1 |
| InChIKey | XYWJNTOURDMTPI-UHFFFAOYSA-N |
| PubChem CID | 65708 |
| ChEMBL | CHEMBL596009 |
| ChEBI | CHEBI:134840 |
| EC No. | 628-218-7 |
| DTXSID | DTXSID5045093 |
| 現地名 | 1H-ベンゾイミダゾール-2-プロパン酸 |
化学・物理的性質
| XLogP | 1.1 |
|---|---|
| 極性表面積 | 66 |
| 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 | 3 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 220 |
| 融点 | 229-231 °C (dec.)(lit.) |
| 沸点 | 497.9±28.0 °C(Predicted) |
| 密度 | 1.367±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Store at -20°C |
| 溶解度 | DMSO : ≥ 30 mg/mL (157.73 mM) |
| 外観・状態 | Solid |
| pKa（酸解離定数） | 3.98±0.10(Predicted) |
| 色 | White to off-white |
| Merck | 13,7851 |
| InChI | InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14) |
| InChIKey | XYWJNTOURDMTPI-UHFFFAOYSA-N |
| SMILES | C1(CCC(O)=O)NC2=CC=CC=C2N=1 |
| CAS データベース | 23249-97-0(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (97.5%)Eye Irrit. 2 (97.5%)STOT SE 3 (97.5%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | UE7480000 |
| 税関コード | 29332990 |
| 危険文句（R） | 20/21/22-36/37/38 |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 26-37/39 |
| 危険等級 | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
2-Benzimidazolepropionic acid is suitable reagent for use in the method of generation of monoclonal antibodies against very small drug hapten, 5-benzimidazolecarboxylic acid by in vivo immunisation method and an in vitro immunisation procedure. It may be used in the synthesis of cytidine derivatives.
一般的な説明
2-Benzimidazolepropionic acid is a 2-(4-thiazolyl)benzimidazole analog. 2-Benzimidazolepropionic acid is a 2-substituted benzimidazole ligand and its dissociation constant has been evaluated. 2-Benzimidazolepropionic acid is reported to possess active antimarial activity.