9H-Pyrido[3,4-b]indol

Beta-Carboline

HCID 64961

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Grundinformationen

CAS: 244-63-3
Standard-SMILES: c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Summenformel: C11H8N2
Durchschnittliche Molmasse: 168,19 g/mol
Monoisotopische Masse: 168,06874826

Überblick

Beta-carboline is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a mancude organic heterotricyclic parent and a member of beta-carbolines.

Namen und Bezeichner

Bevorzugter Name: Beta-Carboline
IUPAC: 9H-pyrido[3,4-b]indole
Lokaler Name: 9H-Pyrido[3,4-b]indol
Englischer Name: 9H-PYRIDO[3,4-B]INDOLE
Summenformel: C11H8N2
Molmasse: 168.19

Namen und Synonyme

9H-Pyrido[3,4-B]indoleNorharman244-63-3Norharmanebeta-CarbolineCarbazoline2,9-Diazafluorene2-Azacarbazole9H-Pyrido(3,4-B)indoleDTXSID202107094HMA1I78OCHEBI:109895

Weitere Namen anzeigen

β-carbolineB-CARBOLINEPyridoindoleNSC 8441NSC 844179H-BETA-CA

NSC-84417DTXCID201070norhormaneRefChem:8547302-hydroxy-1,3,5,6,11,11b-hexahydroindolizino(8,7-b)indole-2-carboxylic acid205-959-09H-Beta-carboline2H-Pyrido[3,4-b]indole

Datenbank-Bezeichner

CAS: 244-63-3
PubChem CID: 64961
DTXSID: DTXSID2021070
ChEMBL: CHEMBL275224
ChEBI: CHEBI:109895
UNII: 94HMA1I78O
EC Number: 205-959-0
Nikkaji: J1.605.351A、J10.931B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 193

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP3.17

Solubility>25.2 [ug/mL] (The mean of the results at pH 7.4)

Melting Point199 °C

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

132.2 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

139.48 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199-201 °C
Siedepunkt: 287.13 °C · 287.13°C (rough estimate)
Dichte: 1.1722 · 1.1722 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 15.44 · 15.44±0.30(Predicted)
Aggregatzustand: crystalline
Farbe: light yellow
Wasserlöslichkeit: 2693 g/L · 2693g/L(17 ºC)
InChI: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C2C=CN=CC1=2
LogP: 3.17 · 3.170
CAS Datenbank: 244 · 244-63-3(CAS DataBase Reference)

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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 3261
hs_code: 29339900
RTECS-Nr.: UU9350000
risk_code: 22
Toxizität: dnd-hmn:hla 50 mmol/L MUREAV 89,95,81
hazard_code: Xn
safety_code: 36/37/39-26-22
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.

Toxic substances from microorganisms, plants or animals that interfere with the functions of the nervous system. Most venoms contain neurotoxic substances. Myotoxins are included in this concept.

Verwendung und Herstellung

UsesSynthetic Polymer MALDI Matrix Compounds

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

9-Methyl-9H-beta-carboline 9-(4Nitrophenyl)-9H-pyrido[3,4-b]indole

Anbieter100 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

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Ergänzende Hinweise

DefinitionChEBI: The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring.