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74214-62-3 molecular structure
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ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

ChemBase ID: 103962
Molecular Formular: C14H12N2O2
Molecular Mass: 240.25728
Monoisotopic Mass: 240.08987763
SMILES and InChIs

SMILES:
CCOC(=O)c1ncc2[nH]c3c(cccc3)c2c1
Canonical SMILES:
CCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
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

Cite this record

CBID:103962 http://www.chembase.cn/molecule-103962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Traditional name
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
Synonyms
β-CCE
Ethyl β-carboline-3-carboxylate
β-CCE
Ethyl β-carboline-3-carboxylate
Ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
β-CARBOLINE-3-CARBOXYLIC ACID ETHYL ESTER
9H-吡啶并[3,4-b]吲哚-3-羧酸乙酯
β-咔啉-3-羧酸乙酯
CAS Number
74214-62-3
MDL Number
MFCD00009730
PubChem SID
162090893
24854665
PubChem CID
105078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 105078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.008047  H Acceptors
H Donor LogD (pH = 5.5) 2.4191816 
LogD (pH = 7.4) 2.419337  Log P 2.4193485 
Molar Refractivity 67.7172 cm3 Polarizability 28.465975 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
ethanol: soluble3.5 mg/mL (warm) expand Show data source
Apperance
solid expand Show data source
Melting Point
228-230 °C(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
RN7092000 expand Show data source
UU9780290 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA5(2558), GABRG2(2566)rat ... Gabra2(29706) expand Show data source
Purity
~95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H12N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153715 external link
Purity: 98%
Inverse agonist to benzodiazepine
Sigma Aldrich - E001 external link
Biochem/physiol Actions
Benzodiazepine inverse agonist which may be closely related to the endogenous ligand for the benzodiazepine receptor in brain.
Sigma Aldrich - 244309 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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