1H-Pyrrolo[2,3-b]pyridine-3-carbaldehyde

HCID 5372812CAS 4649-09-6

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Grundinformationen

Standard-SMILES: O=Cc1c[nH]c2ncccc12
InChIKey: KAIWRKYDYWYFIT-UHFFFAOYSA-N
Summenformel: C8H6N2O
Durchschnittliche Molmasse: 146,15 g/mol
Monoisotopische Masse: 146,04801281

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrrolo[2,3-b]pyridine-3-carbaldehyde
IUPAC: 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Englischer Name: 7-Azaindole-3-carboxaldehyde
Summenformel: C8H6N2O
Molmasse: 146.15

Namen und Synonyme

1H-Pyrrolo[2,3-b]pyridine-3-carbaldehydeDTXSID204187041H-pyrrolo(2,3-b)pyridine-3-carbaldehydeRefChem:439285DTXCID30369551626-235-47-Azaindole-3-carboxaldehyde4649-09-63-Formyl-7-azaindole1h-pyrrolo[2,3-b]pyridine-3-carboxaldehydeMFCD034073631H-pyrrolo[2,3-b]pyridin-3-carbaldehyde

Weitere Namen anzeigen

3-b]pyridine-3-carbaldehyde7-Azaindole-3-carboxadehyde7-Azazindole-3-carboxyaldehyde.7-Azaindole-3-carboxaldehyde 97%3-FORMYL-1H-PYRROLO[2,3-B]PYRIDINE

SCHEMBL257134MLS0007563823-formyl-pyrrolo[2,3-b]pyridineHMS2886E05CS-D0122SY0181047-AZAINDOLE-3-CARBALDEHYDE7-Azaindole-3-carboxaldehyde; Pyrrolo[2,3-b]pyridine-3-carboxaldehyde;

Datenbank-Bezeichner

CAS: 4649-09-6
PubChem CID: 5372812
DTXSID: DTXSID20418704
ChEMBL: CHEMBL1312398
EC Number: 626-235-4
Nikkaji: J1.150.206G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 216 · 216-220 °C
Siedepunkt: 379.6 · 379.6±42.0 °C(Predicted)
Dichte: 1.31 · 1.31
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 6.07 · 6.07±0.20(Predicted)
InChI: InChI=1S/C8H6N2O/c11-5-6-4-10-8-7(6)2-1-3-9-8/h1-5H,(H,9,10)
InChIKey: KAIWRKYDYWYFIT-UHFFFAOYSA-N
SMILES: C12NC=C(C=O)C1=CC=CN=2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3