Indol-3-carbaldehyd
Indole-3-Carboxaldehyde
Grundinformationen
- CAS
487-89-8- Standard-SMILES
O=Cc1c[nH]c2ccccc12- InChIKey
OLNJUISKUQQNIM-UHFFFAOYSA-N- Summenformel
- C9-H7-N-O
- Durchschnittliche Molmasse
- 145,16 g/mol
- Monoisotopische Masse
- 145,05276385
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Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group.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
- Formalladung
- 0
- Komplexität
- 158
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Indoles
SpringerMaterials PropertiesChemical shift
PesticidesBiocide
LogP
1.68
1.69
Melting Point197 - 199 °C
Vapor Pressure0.00043 [mmHg]
Physical Description
Tan powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section125.38 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 193 · 193-198 °C(lit.)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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)
2.6 [mg/m3]
29 [mg/m3]
170 [mg/m3]
Sicherheitsdaten
- F
- 9-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing Information1H-Indole-3-carboxaldehyde: ACTIVE
Anwendungen
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.
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