Indol-3-ylacetonitril

Indole-3-acetonitrile

HCID 351795CAS 771-51-7
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

Standard-SMILES
N#CCc1c[nH]c2ccccc12
InChIKey
DMCPFOBLJMLSNX-UHFFFAOYSA-N
Summenformel
C10H8N2
Durchschnittliche Molmasse
156,18 g/mol
Monoisotopische Masse
156,06874826

Überblick

Indole-3-acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It is functionally related to an acetonitrile.

Namen und Bezeichner

Bevorzugter Name
Indole-3-acetonitrile
IUPAC
2-(1H-indol-3-yl)acetonitrile
Lokaler Name
Indol-3-ylacetonitril
Englischer Name
3-Indoleacetonitrile
Summenformel
C10H8N2
Molmasse
156.18

Namen und Synonyme

3-Indoleacetonitrile771-51-7Indole-3-acetonitrile2-(1H-indol-3-yl)acetonitrile3-Indolylacetonitrile1H-Indole-3-acetonitrile3-(Cyanomethyl)indoleIndolylacetonitrileIndoleacetonitrileAcetonitrile, 3-indolyl-(indol-3-yl)acetonitrileAG97OFW8JW
Weitere Namen anzeigen
IAN3-ICNusafcb-29NSC 523272USAF cb-293-Indolyl-acet
NSC-523272DTXSID5061118CHEBI:17566RefChem:790963DTXCID1047944212-232-1Indolylacetonitril1H-Indol-3-ylacetonitrile

Datenbank-Bezeichner

CAS
771-51-7
PubChem CID
351795
DTXSID
DTXSID5061118
ChEMBL
CHEMBL1812654
ChEBI
CHEBI:17566
UNII
AG97OFW8JW
EC Number
212-232-1
Nikkaji
J1.733G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,6
Polarare Oberfläche (TPSA)
39,6 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Melting Point35 - 37 °C
Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
33 · 33-36 °C(lit.)
Siedepunkt
157 · 157-160 °C0.2 mm Hg(lit.)
Dichte
1.1566 · 1.1566 (rough estimate)
Brechungsindex
1.6085 · 1.6085-1.6105
Flammpunkt
230 °F · >230 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (10.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1H-Indole-3-acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (10.4%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
3276
hs_code
29339990
RTECS-Nr.
AM0700000
risk_code
20/21/22

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMitochondria

Verwendung und Herstellung

General Manufacturing Information1H-Indole-3-acetonitrile: INACTIVE
Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulatorsHistone deacetylase inhibitorsPotential kinase inhibitorsKv7/KCNQ potassium channel activatorsKinesin-Specific MKLP-2 InhibitorPesticidesPotential PET cancer imaging agentsAgonists of the Farnesoid X Receptor (FXR) as atherosclerosis treatmentButyrylcholinesterase inhibitorsNecroptosis inhibitors

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group.

Zugehörige Reaktionen

44
Reaktionsaufzeichnung erstellen

Verknüpfte Notizen

Wird geladen…