for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C[C@H](C1=C(C=C(C=C1)Cl)N)N2[C@H](C(=O)N(C3=C(C2=O)C=C(C=C3)I)CCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl |
|---|---|
| IUPAC Name | (3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-dione |
| InChIKey | NUKCQDDVORQLDB-OLILMLBXSA-N |
| INCHI | 1S/C31H34Cl2IN5O2/c1-20(25-10-8-23(33)18-27(25)35)39-29(21-4-6-22(32)7-5-21)31(41)38(13-3-12-37-16-14-36(2)15-17-37)28-11-9-24(34)19-26(28)30(39)40/h4-11,18-20,29H,3,12-17,35H2,1-2H3/t20-,29+/m1/s1 |
| Molecular Weight | 706.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | 1,4-benzodiazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-benzodiazepines |
| Alternative Parents | Alpha amino acids and derivatives Aniline and substituted anilines Chlorobenzenes N-methylpiperazines Aryl chlorides Aryl iodides Vinylogous amides Tertiary carboxylic acid amides Trialkylamines Lactams Azacyclic compounds Organic oxides Carbonyl compounds Primary amines Organochlorides Organoiodides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,4-benzodiazepine - Alpha-amino acid or derivatives - Aniline or substituted anilines - Chlorobenzene - N-alkylpiperazine - N-methylpiperazine - Halobenzene - Aryl chloride - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - 1,4-diazinane - Piperazine - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
| External Descriptors | Not available |
| Molecular Weight | 706.400 g/mol |
|---|---|
| XLogP3 | 5.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 705.113 Da |
| Monoisotopic Mass | 705.113 Da |
| Topological Polar Surface Area | 73.100 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 900.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
![(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-dione , CAS No.787632-66-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)