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Ethyl β-carboline-3-carboxylate (β-CCE) - ≥97%, high purity , CAS No.74214-62-3
an inverse agonist of benzodiazepine activity
Basic Description
Synonyms
beta-carbolin-3-carboxylic acid ethyl ester | beta-CCE | ETHYL .BETA.-CARBOLINE-3-CARBOXYLATE | Ethyl beta-carboline-3-carboxylate, 97% | NCGC00018132-02 | FT-0641507 | MLS001077351 | PDSP2_001743 | .BETA.-CCE | BPBio1_001145 | KE 709 | HMS2231F03 | SMP1_
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Product Description
Ethyl β-carboline-3-carboxylate is a polyaromatic small molecule isolable from human urine extracts, demonstrating anxiogenic effects as a partial inverse agonist of benzodiazepine activity at the GABA|A|receptors. β-carboline derivatives with a 3-position carbonyl functionality have demonstrated induction of convulsions and anxiogenesis comparable to the effects associated with cerebral electrolytic lesions. Ethyl β-carboline-3-carboxylate demonstrates displacement of diazepam from the benzodiazepine binding site.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Pyridoindoles
Intermediate Tree Nodes
Not available
Direct Parent
Beta carbolines
Alternative Parents
Pyridinecarboxylic acids Indoles Benzenoids Pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Beta-carboline - Indole - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Product Properties
pKa
pKₐ: 5.17 (Predicted)
Ki Data
[3H]diazepam binding to benzodiazepine receptor: Ki= 1.1 nM
Associated Targets(Human)
Names and Identifiers
Pubchem Sid
488187380
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488187380
IUPAC Name
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
INCHI
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
InChIKey
KOVRZNUMIKACTB-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
Isomeric SMILES
CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
WGK Germany
3
RTECS
RN7092000
Molecular Weight
240.3
Reaxy-Rn
4234245
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4234245&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO, CHCL3 (10 mg/ ml), and warm ethanol (3.5 mg/ml).
Refractive Index
n20D1.70 (Predicted)
Boil Point(°C)
~470.9° C at 760 mmHg (Predicted)
Melt Point(°C)
228-230° C (lit.)
Molecular Weight
240.260 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
240.09 Da
Monoisotopic Mass
240.09 Da
Topological Polar Surface Area
55.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
321.000
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
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C2526187