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Benzindopyrine , CAS No.16571-59-8
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Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4 |
|---|---|
| IUPAC Name | 1-benzyl-3-(2-pyridin-4-ylethyl)indole |
| InChIKey | VRJCKJKZCZLXBK-UHFFFAOYSA-N |
| INCHI | 1S/C22H20N2/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18/h1-9,12-15,17H,10-11,16H2 |
| Isomeric SMILES | C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4 |
| PubChem CID | 21770 |
| Molecular Weight | 312.41 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Class Indoles and derivatives
- Subclass N-alkylindoles
- Class Indoles and derivatives
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | N-alkylindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylindoles |
| Alternative Parents | 3-alkylindoles Substituted pyrroles Pyridines and derivatives Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-alkylindole - 3-alkylindole - Indole - Benzenoid - Substituted pyrrole - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 312.400 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Exact Mass | 312.163 Da |
| Monoisotopic Mass | 312.163 Da |
| Topological Polar Surface Area | 17.800 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 370.000 |
| 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 |
Solution Calculators
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