Methyl 9H-pyrido(3,4-b)indole-3-carboxylate

HCID 107704CAS 69954-48-9

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Grundinformationen

Standard-SMILES: COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Summenformel: C13H10N2O2
Durchschnittliche Molmasse: 226,23 g/mol
Monoisotopische Masse: 226,07422756

Überblick

9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester is a member of beta-carbolines.

Namen und Bezeichner

Bevorzugter Name: Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
IUPAC: methyl 9H-pyrido[3,4-b]indole-3-carboxylate
Englischer Name: β-Carboline-3-carboxylic acid methyleste R
Summenformel: C13H10N2O2
Molmasse: 226.23

Namen und Synonyme

69954-48-9beta-Carboline-3-carboxylic acid methyl estermethyl 9H-pyrido[3,4-b]indole-3-carboxylateMethyl beta-carboline-3-carboxylate3-Carbomethoxy-beta-carbolineI2A008F6YLDTXSID40990214Methyl 9H-Pyrido(3,4-b)indole-3-carboxylateRefChem:119221DTXCID401417319beta-CCMB-CARBOLINE-3-CARBOXYLICACIDMETHYLESTER

Weitere Namen anzeigen

β-CCMRo-22-7497Methyl β-carboline-3-carboxylateβ-Carboline-3-carboxylic acid methyleste R9H-Pyrido[3,4-b]indole-3-carboxylic acid methyl esterβ-CCM, 9H-Pyrido[3,4-b]indole-3-carboxylic acid methyl ester

CHEMBL4530669H-beta-Carboline-3-carboxylic acid methyl ester|A-CCMUNII-I2A008F6YLUKHFPVCOXBJPIN-UHFFFAOYSA-NBeta CCMLopac-E-002Biomol-NT_000273

Datenbank-Bezeichner

CAS: 69954-48-9
PubChem CID: 107704
DTXSID: DTXSID40990214
ChEMBL: CHEMBL453066
ChEBI: CHEBI:92505
UNII: I2A008F6YL
EC Number: 636-219-9
Nikkaji: J227.941J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 308

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 265 °C · 265 °C (dec.)(lit.)
Siedepunkt: 466.7 · 466.7±25.0 °C(Predicted)
Dichte: 1.353 · 1.353±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.44 · 14.44±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools.