Determine the necessary mass, volume, or concentration for preparing a solution.
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≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
An inhibitor of 1,4-dihydropyridine binding to L-type Ca2+ channels
| Pubchem Sid | 488189777 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488189777 |
| Canonical Smiles | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I.Cl |
| IUPAC Name | (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone;hydrochloride |
| InChIKey | ITPDYQOUSLNIHG-UHFFFAOYSA-N |
| INCHI | 1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H |
| Isomeric SMILES | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I.Cl |
| WGK Germany | 3 |
| RTECS | OB1361000 |
| PubChem CID | 441325 |
| Molecular Weight | 681.77 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Aryl-phenylketones |
| Alternative Parents | Benzofurans 3-aroylfurans Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Iodobenzenes Aryl iodides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Hydrochlorides Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organoiodides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl-phenylketone - Benzofuran - Benzoyl - Phenol ether - 3-aroylfuran - Phenoxy compound - Alkyl aryl ether - Iodobenzene - Halobenzene - Aryl halide - Benzenoid - Aryl iodide - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Organoheterocyclic compound - Ether - Organopnictogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Hydrochloride - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Mar 11, 2026 | A129574 | |
| Certificate of Analysis | Mar 11, 2026 | A129574 | |
| Certificate of Analysis | Mar 11, 2026 | A129574 | |
| Certificate of Analysis | Mar 11, 2026 | A129574 | |
| Certificate of Analysis | Feb 04, 2026 | A129574 | |
| Certificate of Analysis | Oct 14, 2025 | A129574 | |
| Certificate of Analysis | Jun 17, 2025 | A129574 | |
| Certificate of Analysis | Apr 01, 2024 | A129574 | |
| Certificate of Analysis | Apr 01, 2024 | A129574 | |
| Certificate of Analysis | May 11, 2023 | A129574 | |
| Certificate of Analysis | Mar 14, 2023 | A129574 | |
| Certificate of Analysis | Mar 13, 2023 | A129574 |
| Solubility | Soluble in water , chloroform ,dichloromethane,methanol ,DMSO (50 mM), ethanol , benzene , tetrahydrofuran , acetonitrile ,1-octanol ,ether,1-propanol, hexane ,petroleum ether ,iso-propanol (slight soluble), acetone (slight soluble), dioxane(slight solubl |
|---|---|
| Sensitivity | Light & Heat sensitive |
| Melt Point(°C) | 156-163°C |
| Molecular Weight | 681.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Exact Mass | 681 Da |
| Monoisotopic Mass | 681 Da |
| Topological Polar Surface Area | 42.700 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 547.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
| 1. Wang Yiran, Shi Jihua, Dai Dapeng, Cai Jianping, Wang Shuanghu, Hong Yun, Zhou Shan, Zhao Fangling, Zhou Quan, Geng Peiwu, Zhou Yunfang, Xu Xue, Luo Qingfeng. (2022) Evaluation of commonly used cardiovascular drugs in inhibiting vonoprazan metabolism in vitro and in vivo. Frontiers in Pharmacology, [PMID:36052128] [10.3389/fphar.2022.909168] |
| 2. Lili Wu, Wanping Zhong, Junjin Liu, Weichao Han, Shilong Zhong, Qiang Wei, Shuwen Liu, Lan Tang. (2015) Human microsomal cyttrochrome P450-mediated reduction of oxysophocarpine, an active and highly toxic constituent derived from Sophora flavescens species, and its intestinal absorption and metabolism in rat. FITOTERAPIA, [PMID:26045316] [10.1016/j.fitote.2015.05.021] |
| 3. Guo Qing, Gan Jun, Wang En-ze, Wei Yu-ming, Xu Jie, Xu Yun, Zhang Fei-fei, Cui Meng, Jia Meng-xing, Kong Ming-jian, Tang Qiong-yao, Zhang Zhe. (2025) Electrophysiological characterization of human KCNT1 channel modulators and the therapeutic potential of hydroquinine and tipepidine in KCNT1 mutation-associated epilepsy mouse model. ACTA PHARMACOLOGICA SINICA, [PMID:39870847] [10.1038/s41401-024-01457-8] |