Indol-3-carbaldehyd

Indole-3-Carboxaldehyde

HCID 10256CAS 487-89-8
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Grundinformationen

Standard-SMILES
O=Cc1c[nH]c2ccccc12
InChIKey
OLNJUISKUQQNIM-UHFFFAOYSA-N
Summenformel
C9-H7-N-O
Durchschnittliche Molmasse
145,16 g/mol
Monoisotopische Masse
145,05276384

Überblick

Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a marine metabolite, a plant metabolite, a human xenobiotic metabolite and a bacterial metabolite. It is a member of indoles, an indole alkaloid and a heteroarenecarbaldehyde.

Namen und Bezeichner

Bevorzugter Name
Indole-3-Carboxaldehyde
IUPAC
1H-indole-3-carbaldehyde
Lokaler Name
Indol-3-carbaldehyd
Englischer Name
Indole-3-carboxaldehyde
Summenformel
C9H7NO
Molmasse
145.16

Namen und Synonyme

INDOLE-3-CARBOXALDEHYDE487-89-83-Formylindole1H-Indole-3-carboxaldehydeIndole-3-carbaldehydeIndole-3-aldehydebeta-Indolylaldehyde3-indolemethanal7FN04C32UODTXSID5060069CHEBI:28238NSC-10118
Weitere Namen anzeigen
3-IndolecarboxaldehydeNSC 269470INDOL-3-ALDEHYDE
RefChem:148197DTXCID8040640207-665-81H-Indole-3-carbaldehyde3-IndolecarbaldehydeINDOLE-3-CARBOXYALDEHYDEIndol-3-carboxaldehyde3-Indolealdehyde

Datenbank-Bezeichner

CAS
487-89-8
PubChem CID
10256
DTXSID
DTXSID5060069
ChEMBL
CHEMBL147741
ChEBI
CHEBI:28238
UNII
7FN04C32UO
EC Number
207-665-8
Nikkaji
J26.057F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,7
Polarare Oberfläche (TPSA)
32,9 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Indoles
SpringerMaterials PropertiesChemical shift
PesticidesBiocide
LogP1.68
Melting Point197 - 199 °C
Vapor Pressure0.00043 [mmHg]

Physikochemische Eigenschaften

Schmelzpunkt
193 · 193-198 °C(lit.)
Siedepunkt
264.27 °C · 264.27°C (rough estimate)
Dichte
1.1555 · 1.1555 (rough estimate)
Brechungsindex
1.45 · 1.4500 (estimate)
Flammpunkt
240 °C · 240 °C
storage temp.
30 °C · Store below +30°C.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.9% (1 of 34) of reports.

Warning

H315 (97.1%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1H-Indole-3-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses smooth muscle relaxation and changes in motor activity in intraperitoneal lethal-dose studies of mice (LDLo = 600 mg/kg); [RTECS] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (97.1%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

2.6 [ppm]

29 [ppm]

170 [ppm]

Sicherheitsdaten

F
9-23
wgk
3
tsca
TSCA listed
hs_code
29339990
RTECS-Nr.
NL5993600
hazard_code
Xi

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

General Manufacturing Information1H-Indole-3-carboxaldehyde: ACTIVE
Anwendungen · 1 Eintrag

VerwendenIndole-3-carboxaldehyde is a biochemical used to prepare analogs of the indole phytoalexin cyclobrassinin with NR1R2 group. It was also used as the starting material for the synthesis of higher order indoles including isoindolo[2,1-a]indoles, aplysinopsins, and 4-substituted-tetrahydrobenz[cd]indoles.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group.

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