≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=C(C=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F |
|---|---|
| IUPAC Name | 1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| InChIKey | FUHCEERDBRGPQZ-UHFFFAOYSA-N |
| INCHI | 1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37) |
| Isomeric SMILES | COC1=C(C=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F |
| PubChem CID | 3978027 |
| MeSH Entry Terms | 1-(3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylic acid;NED 19;NED-19 |
| Molecular Weight | 514.6 |
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 | Alkaloids and derivatives |
| Class | Harmala alkaloids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Harmala alkaloids |
| Alternative Parents | Beta carbolines Phenylpiperazines N-arylpiperazines 3-alkylindoles Alpha amino acids Aniline and substituted anilines Anisoles Benzylamines Phenylmethylamines Dialkylarylamines Methoxybenzenes Phenoxy compounds Fluorobenzenes Aralkylamines N-alkylpiperazines Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Pyrroles Trialkylamines Amino acids Dialkylamines Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Harman - Beta-carboline - Pyridoindole - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Anisole - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Alkyl aryl ether - N-alkylpiperazine - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - 1,4-diazinane - Aryl fluoride - Benzenoid - Aryl halide - Piperazine - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic oxide - Organofluoride - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
| External Descriptors | Not available |
| Molecular Weight | 514.600 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 514.238 Da |
| Monoisotopic Mass | 514.238 Da |
| Topological Polar Surface Area | 80.800 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 810.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![1-(3-((4-(2-Fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid - ≥99% CAS No(874374-25-1) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/F/1/F1046184.jpg)