3,3'-Diindolylmethane
Grundinformationen
- CAS
1968-05-4- Standard-SMILES
c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1- InChIKey
VFTRKSBEFQDZKX-UHFFFAOYSA-N- Summenformel
- C17H14N2
- Durchschnittliche Molmasse
- 246,31 g/mol
- Monoisotopische Masse
- 246,11569846
Überblick
3,3'-diindolylmethane is a member of indoles. It has a role as an antineoplastic agent and a P450 inhibitor.
Namen und Bezeichner
- Bevorzugter Name
- 3,3'-Diindolylmethane
- IUPAC
- 3-(1H-indol-3-ylmethyl)-1H-indole
- Englischer Name
- 3,3'-Diindolylmethane
- Summenformel
- C17H14N2
- Molmasse
- 246.31
Namen und Synonyme
3,3'-Diindolylmethane1968-05-4diindolylmethane3,3'-Methylenebis-1H-indole1H-Indole, 3,3'-methylenebis-3-(1H-indol-3-ylmethyl)-1H-indole3,3'-DiindolymethaneSSZ9HQT61ZDi-Indoly MethaneDIM-PlusDIMPROCCRIS 5806
Weitere Namen anzeigen
68-05-4DI INDOLYL METHANE(DIM) DiindolylmethaneHB 236Plant IndoleIndole dimerDiindole methaneDi(1H-indol-3-yl)-Diindolylmethane
3,3'-methylenebis(1H-indole)2,2'-Methylenebis(1H-indole)CHEBI:50182RefChem:484983di(1H-indol-3-yl)methane3,3'-MethylenediindoleDIMARUNDINE
Datenbank-Bezeichner
- CAS
1968-05-4- PubChem CID
- 3071
- DTXSID
DTXSID8037047- ChEMBL
CHEMBL446452- ChEBI
CHEBI:50182
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 31,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 286
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section153.64 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 167 °C · 167 °C
- Siedepunkt
- 230 °C · 230 °C(Press: 0.01 Torr)
- Dichte
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Sparingly), Methanol (Slightly)
- pka
- 16.91 · 16.91±0.30(Predicted)
- Aggregatzustand
- Off-white powder.
- Farbe
- White to Pale Beige
- Major Application
- food and beverages
- InChI
- InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information3,3 Diindolylmethane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29349990
- RTECS-Nr.
- NM0332000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Chronic 4Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationAgents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.
Anwendungen
Verwendenapoptosis inducer
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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