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| CAS No.: | 404888-00-2 |
|---|---|
| Name: | 3-FORMYL-4-HYDROXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C14H15NO4 |
| Molecular Weight: | 261.27 |
| Synonyms: | tert-Butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate;3-Formyl-4-hydroxyindole-1-carboxylic acid t-butyl ester; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 435.8 °C at 760 mmHg |
| Flash Point: | 217.3 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 68.53000 |
| LogP: | 2.94260 |
- 404888-01-31H-Indole-1-carboxylicacid, 3-formyl-4-(phenylmethoxy)-, 1,1-dimethylethyl ester
- 404-90-0Benzeneacetonitrile,3-fluoro-4-methoxy-
- 40492-13-51,6-Naphthalenedisulfonicacid, 4-amino-5-hydroxy-, sodium salt (1:1)
- 40492-52-22,3-Dihydro-benzofuran-5-ol
- 40492-96-4Hexanamide, 2,6-diamino-N-(4-nitrophenyl)-, hydrobromide (1:2), (2S)-
- 40493-18-3[1]Benzothieno[2,3-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-
- 4049-33-6b-D-Xylopyranose,1,2,3,4-tetraacetate
- 404950-80-72-Propenamide,N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-
- 404951-53-72-Propenamide,N-hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-,(2E)-
- 40497-11-8Propanoic acid,2,3-dicyano-, ethyl ester
- Total:30 Page 1 of 1 1
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Specification
The CAS register number of tert-Butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate is 404888-00-2. It also can be called as 1H-Indole-1-carboxylicacid, 3-formyl-4-hydroxy-, 1,1-dimethylethyl ester and the systematic name about this chemical is tert-butyl 3-formyl-4-hydroxyindole-1-carboxylate. The molecular formula about this chemical is C14H15NO4 and the molecular weight is 261.27. It belongs to the API intermediates.
Physical properties about tert-Butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate are: (1)ACD/LogP: 2.55; (2)ACD/LogD (pH 5.5): 2.55; (3)ACD/LogD (pH 7.4): 2.52; (4)ACD/BCF (pH 5.5): 50.79; (5)ACD/BCF (pH 7.4): 47.76; (6)ACD/KOC (pH 5.5): 578.8; (7)ACD/KOC (pH 7.4): 544.23; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 57.53Å2; (12)Index of Refraction: 1.569; (13)Molar Refractivity: 69.84 cm3; (14)Molar Volume: 212.8 cm3; (15)Polarizability: 27.68x10-24cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Flash Point: 217.3 °C; (18)Enthalpy of Vaporization: 71.88 kJ/mol; (19)Boiling Point: 435.8 °C at 760 mmHg; (20)Vapour Pressure: 3.34E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by di-tert-butyl dicarbonate and 4-hydroxy-3-indolecarbaldehyde. This reaction will need reagent DMAP, Et3N and solvent CH2Cl2. The reaction time is 2 hour(s) with reaction temperature of 20 °C. The yield is about 97%.
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Uses of tert-Butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate: it can be used to produce 5-bromo-3-formyl-4-hydroxy-indole-1-carboxylic acid tert-butyl ester at temperature of 20 °C. This reaction will need reagent Py*HBr*Br2 and solvent CHCl3, tetrahydrofuran with reaction time of 22 hours. The yield is about 85%.
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You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2O)C=O
(2)InChI: InChI=1/C14H15NO4/c1-14(2,3)19-13(18)15-7-9(8-16)12-10(15)5-4-6-11(12)17/h4-8,17H,1-3H3
(3)InChIKey: UTVZHXNPZANGME-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-9(8-16)12-10(15)5-4-6-11(12)17/h4-8,17H,1-3H3
(5)Std. InChIKey: UTVZHXNPZANGME-UHFFFAOYSA-N