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| CAS No.: | 1968-05-4 |
|---|---|
| Name: | 3,3'-Diindolylmethane |
| Article Data: | 105 |
| Molecular Structure: | |
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| Formula: | C17H14N2 |
| Molecular Weight: | 246.312 |
| Synonyms: | Indole,3,3'-methylenedi- (6CI,7CI,8CI);3,3'-Bisindolylmethane;3,3'-Methylenebis-1H-indole;Arundine;Bis(1H-indol-3-yl)methane;Bis(3-indolyl)methane;HB 236;DIINDOLYMETHANE; |
| EINECS: | 100-201-5 |
| Density: | 1.271 g/cm3 |
| Melting Point: | 167 °C |
| Boiling Point: | 504.8 °C at 760 mmHg |
| Flash Point: | 232.5 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 31.58000 |
| LogP: | 4.24000 |
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| Conditions | Yield |
|---|---|
| With acetic acid In water at 90℃; for 5h; | 98% |
| With 4,4'-(propane-1,3-diyl)bis(1-methyl-1,4-diazabicyclo-[2.2.2]octane-1,4-diium) tetra-hydrogensulfate In water at 20℃; for 2h; Green chemistry; | 98% |
| In water at 100℃; for 0.333333h; Temperature; Time; Microwave irradiation; | 98% |
| Conditions | Yield |
|---|---|
| With iron(III) sulphate monohydrate In ethanol at 20℃; for 10h; | 96% |
| Conditions | Yield |
|---|---|
| Stage #1: indole; hexamethylenetetramine With indium(III) chloride In isopropyl alcohol at 20℃; for 8h; Stage #2: With water In isopropyl alcohol at 80℃; for 0.5h; | 92% |
| With indium(III) chloride In isopropyl alcohol at 80℃; for 8h; | 92% |
| Stage #1: indole; hexamethylenetetramine With [bmim]BF4 at 60℃; for 5h; Stage #2: With water at 80℃; for 0.5h; Further stages.; | 78% |
| Conditions | Yield |
|---|---|
| With povidone-phosphotungstic acid catalyst In dichloromethane at 25℃; for 1h; Friedel-Crafts Alkylation; Inert atmosphere; | 92% |
| Conditions | Yield |
|---|---|
| In water at 80℃; Sealed tube; Green chemistry; regioselective reaction; | 92% |
- 60122-38-5
indol-3-ylmethylthio-β-propionic acid
- 1968-05-4
3,3'-diindolylmethane
| Conditions | Yield |
|---|---|
| With sodium hydroxide for 2h; Heating; | 90% |
- 60122-35-2
indol-3-ylmethylthioacetic acid
- 1968-05-4
3,3'-diindolylmethane
| Conditions | Yield |
|---|---|
| With sodium hydroxide for 2h; Heating; | 90% |
| Multi-step reaction with 2 steps 1: 74 percent / sodium hydroxide / H2O / 0.75 h / 70 - 80 °C 2: 90 percent / aq.sodium hydroxide (50percent) / 2 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; potassium tert-butylate at 150℃; for 12h; Reagent/catalyst; Concentration; Inert atmosphere; Schlenk technique; | 86% |
| With sodium perchlorate; 2,6-di-O-methyl-β-cyclodextrin In water Ambient temperature; electrolysis; | 74% |
| With sodium triflate at 80℃; for 24h; Reagent/catalyst; Temperature; Concentration; | 70% |
| With C37H36Cl2NPRuS2; potassium hydroxide In toluene at 135℃; for 18h; Inert atmosphere; | 68% |
| Conditions | Yield |
|---|---|
| With phosphotungstic acid 44-hydrate; alloxan monohydrate In N,N-dimethyl-formamide at 110℃; | 86% |
- 456-27-9
4-nitrobenzenediazonium tetrafluoroborate
- 114648-74-7
3-((1H-indol-3-yl)methyl)-1,2-dimethyl-1H-indole
A
- 1968-05-4
3,3'-diindolylmethane
B
- 53330-79-3
3-(4-nitro-phenylazo)-indole
| Conditions | Yield |
|---|---|
| In ethanol; water | A 34% B 83% C 85% |
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Specification
The 3,3'-Diindolylmethane, with the CAS registry number 1968-05-4, has systematic name of 3,3'-methanediylbis(1H-indole). And its IUPAC name is 3-(1H-indol-3-ylmethyl)-1H-indole. Being a kind of white crystalline powder, it could be used as the pharmaceutical intermediates and could be used to treat Recurring Respiratory Papillomatosis currently. Besides, its product categories are including Indoles and derivatives; IndoleDerivative; Indoline & Oxindole; Indoles; Simple Indoles. When you are using this chemical, you should be careful. Do not breathe dust and try to avoid contacting with skin and eyes.
The characteristics of this chemical are as below: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 711.3; (6)ACD/BCF (pH 7.4): 711.32; (7)ACD/KOC (pH 5.5): 3829.12; (8)ACD/KOC (pH 7.4): 3829.21; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.86; (13)Index of Refraction: 1.765; (14)Molar Refractivity: 80.11 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 31.76 ×10-24 cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 232.5 °C; (20)Enthalpy of Vaporization: 74.5 kJ/mol; (21)Boiling Point: 504.8 °C at 760 mmHg; (22)Vapour Pressure: 8.07E-10 mmHg at 25°C; (23)Exact Mass: 246.115698; (24)MonoIsotopic Mass: 246.115698; (25)Topological Polar Surface Area: 31.6; (26)Heavy Atom Count: 19; (27)Complexity: 286.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
(2)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
(3)InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N