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| CAS No.: | 2591-98-2 |
|---|---|
| Name: | 2-(1H-indol-3-yl)acetaldehyde |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C10H9NO |
| Molecular Weight: | 159.188 |
| Synonyms: | 2-(3-Indolyl)acetaldehyde;Indole-3-acetaldehyde(6CI,7CI,8CI);Indol-3-ylacetaldehyde;Tryptaldehyde; |
| Density: | 1.205 g/cm3 |
| Boiling Point: | 352.7 °C at 760 mmHg |
| Flash Point: | 174.9 °C |
| PSA: | 32.86000 |
| LogP: | 1.90930 |
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| Conditions | Yield |
|---|---|
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In acetonitrile at 80℃; for 2h; | 99% |
| With 2-iodoxybenzoic acid In acetonitrile at 80℃; for 3h; | 91% |
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide | 87% |
- 132922-37-3
2-(1H-indol-3-yl)-N-methoxy-N-methyl-acetamide
- 2591-98-2
indole-3-acetaldehyde
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.75h; | 80% |
| Stage #1: 2-(1H-indol-3-yl)-N-methoxy-N-methyl-acetamide With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1h; Stage #2: With potassium hydrogensulfate; water In tetrahydrofuran | |
| With diisobutylaluminium hydride In dichloromethane; toluene at -78℃; for 1h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride at -78℃; | 75% |
| Multi-step reaction with 2 steps 1: 94.4 percent / 5percent H2SO4 / 1 h / Ambient temperature 2: 75 percent / 25percent DIBAL / CH2Cl2; 1,2-dimethoxy-ethane; toluene / 1 h / -78 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 84 percent / DCC, NEt3 / CH2Cl2 / 2 h / Ambient temperature 2: 80 percent / LiAlH4 / tetrahydrofuran / 0.75 h / 0 °C View Scheme |
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In 1,2-dimethoxyethane; dichloromethane; toluene at -78℃; for 1h; | 75% |
| With diisobutylaluminium hydride | |
| Multi-step reaction with 2 steps 1: diisobutylaluminium hydride / tetrahydrofuran; toluene / 20 °C 2: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / acetonitrile / 2 h / 80 °C View Scheme | |
| With diisobutylaluminium hydride | |
| Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran 2: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / dimethyl sulfoxide View Scheme |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite In aq. phosphate buffer; water at 37℃; | 72% |
| With sodium hypochlorite | 10% |
| With peroxomonophosphoric acid In water at 35℃; Rate constant; Kinetics; Thermodynamic data; other reaction temperatures, times and pH, addition of NaClO4; E(excit.), ΔS(excit.); mechanism; oxidation rate vs. pH at different temperatures; | |
| With perchloric acid; hexacyanoferrate(III); palladium dichloride In water at 25℃; for 24h; Kinetics; Mechanism; | |
| With tryptophan lyase wild type; S-Adenosyl-L-methionine; dithionite(2-) In aq. phosphate buffer for 2h; pH=7.5; Catalytic behavior; Reagent/catalyst; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In benzene at 0℃; for 1h; | 66% |
| With diisobutylaluminium hydride In dichloromethane; toluene at -78 - -50℃; Inert atmosphere; | 33% |
| Multi-step reaction with 2 steps 1: Raney nickel; methanol; acetic acid / 40 °C / 80905.8 Torr / Hydrogenation 2: diethyl ether; water; hydrochloric acid View Scheme | |
| Stage #1: indole-3-acetonitrile With diisobutylaluminium hydride In toluene at -78℃; for 0.333333h; Inert atmosphere; Stage #2: With hydrogenchloride; water In toluene Inert atmosphere; Cooling with ice; |
- 1373432-52-0
S-ethyl 2-(1H-indol-3-yl)ethanethioate
- 2591-98-2
indole-3-acetaldehyde
| Conditions | Yield |
|---|---|
| With triethylsilane; palladium 10% on activated carbon In acetone at 0 - 18℃; | 49% |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite In water; benzene at 43 - 45℃; for 0.583333h; pH 9-10; | 44% |
| With Flavin mononucleotide In water Mechanism; Irradiation; var. flavin; | 7.4% |
| With flavin adenine dinucleotide In water Irradiation; N2; | 4% |
| With sodium hypochlorite; water; benzene at 50℃; |
| Conditions | Yield |
|---|---|
| biochemischen Oxydation in Gegenwart von Aminoxydase-und Katalase-Praeparaten in Phosphatpuffer-Loesung bei pH 7; | |
| With Lathyrus cicera copper amine oxidase at 25℃; pH=7.2; Kinetics; Concentration; pH-value; aq. phosphate buffer; | |
| With 4-amino-2,3-dimethyl-1-phenylpyrazolin-5-one; N-ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methylaniline sodium salt dihydrate; oxygen In aq. phosphate buffer pH=7.0; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With sodium periodate; water |
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Specification
The 1H-Indole-3-acetaldehyde, with the CAS registry number 2591-98-2, is also known as 2-(1H-Indol-3-yl)acetaldehyde and Indole3-acetaldehyde. It belongs to the product category of Indole. This chemical's molecular formula is C10H9NO and molecular weight is 159.1846. What's more, its systematic name is 1H-Indol-3-ylacetaldehyde.
Physical properties about this chemical are: (1)ACD/LogP: 1.70; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.6; (6) ACD/BCF (pH 7.4): 11.6; (7)ACD/KOC (pH 5.5): 201.15; (8) ACD/KOC (pH 7.4): 201.15; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 48.26 cm3; (15)Molar Volume: 132 cm3; (16)Polarizability: 19.13×10-24cm3; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.205 g/cm3; (19)Flash Point: 174.9 °C; (20)Enthalpy of Vaporization: 59.75 kJ/mol; (21)Boiling Point: 352.7 °C at 760 mmHg; (22)Vapour Pressure: 3.78E-05 mmHg at 25 °C.
Preparation of 1H-Indole-3-acetaldehyde: this chemical can be prepared by Indol-3-yl-acetonitrile.
This reaction needs reagent DIBAH and solvent Benzene at temperature of 0 °C. The reaction time is 1 hour. The yield is 66 %.
Uses of 1H-Indole-3-acetaldehyde: it can react with 2-Amino-benzaldehyde to give 3-(1H-Indol-3-yl)quinoline.
The reaction occurs with reagent NaOH and solvent Ethanol other condition of heating for 20 mins. The yield is 32 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=CCc2c1ccccc1nc2
(2) InChI: InChI=1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
(3) InChIKey: WHOOUMGHGSPMGR-UHFFFAOYAR