Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, 10mM in DMSO Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 1.7 |
|---|
| Canonical Smiles | C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl |
|---|---|
| IUPAC Name | 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid |
| InChIKey | JCKYGMPEJWAADB-UHFFFAOYSA-N |
| INCHI | 1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) |
| Isomeric SMILES | C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl |
| RTECS | ES7525000 |
| UN Number | 2811 |
| Packing Group | I |
| Molecular Weight | 304.21 |
| Reaxy-Rn | 999011 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=999011&ln= |
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 nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Nitrogen mustard compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrogen mustard compounds |
| Alternative Parents | Dialkylarylamines Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Nitrogen mustard - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom. |
| External Descriptors | tertiary amino compound - monocarboxylic acid - organochlorine compound - aromatic amine - nitrogen mustard |
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| Sensitivity | heat sensitive |
|---|---|
| Melt Point(°C) | 67 °C |
| Molecular Weight | 304.200 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Exact Mass | 303.079 Da |
| Monoisotopic Mass | 303.079 Da |
| Topological Polar Surface Area | 40.500 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 250.000 |
| 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 | 1 |
| 1. Yi Zhang, Qingbo Deng, Chang Tang, Minglu Zhang, Zilong Huang, Zhifeng Cai. (2022) Fluorescent folic acid-capped copper nanoclusters for the determination of rifampicin based on inner filter effect. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, [PMID:36228492] [10.1016/j.saa.2022.121944] |
| 2. Zihao Teng, Chen Liu, Xiangfu Du, Yuchen Guo, Zhenkun Huang, Jingya Gu, Xiaohui Chen, Menghan Xiao, Shipeng Chen, Xiao-Bin Hao, Jingbo Qin, Shuaidong Huo. (2025) Acid-activated mitochondria-targeting nanoprodrug for reactive oxygen species (ROS)-tolerant cancer therapy via antioxidant defense inhibition. JOURNAL OF CONTROLLED RELEASE, [PMID:40373938] [10.1016/j.jconrel.2025.113843] |
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