3-Formyl-1H-indole-5-carbonitrile

HCID 28504CAS 17380-18-6

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Grundinformationen

Standard-SMILES: N#Cc1ccc2[nH]cc(C=O)c2c1
InChIKey: NVBCFOQYDFKXJJ-UHFFFAOYSA-N
Summenformel: C10H6N2O
Durchschnittliche Molmasse: 170,17 g/mol
Monoisotopische Masse: 170,04801281

Namen und Bezeichner

Bevorzugter Name: 3-Formyl-1H-indole-5-carbonitrile
IUPAC: 3-formyl-1H-indole-5-carbonitrile
Englischer Name: 5-CYANOINDOLE-3-CARBOXALDEHYDE
Summenformel: C10H6N2O
Molmasse: 170.17

Namen und Synonyme

3-formyl-1H-indole-5-carbonitrileRefChem:502035626-842-417380-18-65-Cyanoindole-3-carboxyaldehyde5-Cyanoindole-3-carboxaldehyde1H-Indole-5-carbonitrile, 3-formyl-3-Formylindole-5-carbonitrile5-Cyano-3-formyl indoleMFCD01719101INDOLE-5-CARBONITRILE, 3-FORMYL-3-Formyl-5-cyano-1H-indole

Weitere Namen anzeigen

3-Formyl-1H<RARECHEM AH BS 00945-CYANOINDOLE-3-ALDEHYDE3-formyl-indole-5-carbonitril

SCHEMBL2535253DTXSID001696615-Cyano-1H-indole-3-carboxaldehydeAKOS005259085CS-W019424SB15258NCGC00337484-01SY056966

Datenbank-Bezeichner

CAS: 17380-18-6
PubChem CID: 28504
DTXSID: DTXSID00169661
EC Number: 626-842-4
Nikkaji: J3.801.090E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 56,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Schmelzpunkt: 248 · 248-253 °C
Siedepunkt: 429.6 · 429.6±25.0 °C(Predicted)
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Solid
pka: 14.12 · 14.12±0.30(Predicted)
InChI: 1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H
InChIKey: NVBCFOQYDFKXJJ-UHFFFAOYSA-N
SMILES: O=Cc1c[nH]c2ccc(cc12)C#N
CAS Datenbank: 17380 · 17380-18-6(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, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 reports by companies from 3 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
hs_code: 2933998090
risk_code: 20/21/22-36/37/38-43
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;Reactant for synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators1• ;Reactant for enantioselective preparation of antifungal agents2• ;Reactant for synthesis of indole- and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-13• ;Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents4• ;Reactant for preparation of indolecarboxamide derivatives as antitumor agents5• ;Reactant for synthesis of a selective serotonin reuptake inhibitor6