methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

HCID 21110084

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Grundinformationen

CAS: 808137-94-2
Standard-SMILES: COC(=O)c1c[nH]c2ncccc12
InChIKey: XYRUNIAHPKBUJT-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,0585775

Überblick

See also: 1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid (annotation moved to).

Namen und Bezeichner

Bevorzugter Name: methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
IUPAC: methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
Englischer Name: 1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, methyl ester
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate808137-94-2DTXSID30610833Methyl 1H-pyrrolo(2,3-b)pyridine-3-carboxylateRefChem:353502DTXCID80561588691-925-4Methyl 7-azaindole-3-carboxylate1H-Pyrrolo[2,3-b]Pyridine-3-Carboxylic Acid, Methyl EsterMFCD09864656CHEMBL2391621BBL031597

Weitere Namen anzeigen

SW-99SWF-99Methyl 7-Methyl 7-azaindole-3-carb...Methyl 7-azaindole-3-carboxylate 97%Methyl 1H-pyrrolo[2,3-b]pyridine-3-carbo×ylateMethyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate, 3-(Methoxycarbonyl)-1H-pyrrolo[2,3-b]pyridine

AKOS006239308CG-0232PB14761EN300-69170Z10791330921H-pyrrolo[2,3-b]pyridine-3-carboxylic acid methyl ester3zls92P

Datenbank-Bezeichner

CAS: 808137-94-2
PubChem CID: 21110084
DTXSID: DTXSID30610833
ChEMBL: CHEMBL2391621
EC Number: 691-925-4
Nikkaji: J3.722.584C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 57 · 57-59℃
Dichte: 1.324 · 1.324
storage temp.: Sealed in dry,Room Temperature
pka: 12.3 · 12.30±0.40(Predicted)
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)
InChIKey: XYRUNIAHPKBUJT-UHFFFAOYSA-N
SMILES: C12NC=C(C(OC)=O)C1=CC=CN=2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.