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192945-49-6

192945-49-6 Structure

192945-49-6 Structure
IdentificationBack Directory
[Name]

4-(1H)INDAZOLE CARBOXYLIC ACID METHYL ESTER
[CAS]

192945-49-6
[Synonyms]

Methyl indazole-4-carboxy...
Methyl indazole-4-carboxylate
4-(Methoxycarbonyl)-1H-indazole
METHYL 1H-INDAZOLE-4-CARBOXYLATE
INDAZOLE-4-CARBOXYLIC ACID METHYL ESTER
4-(1H)INDAZOLE CARBOXYLIC ACID METHYL ESTER
1H-Indazole-4-carboxylic acid, Methyl ester
[Molecular Formula]

C9H8N2O2
[MDL Number]

MFCD07371610
[MOL File]

192945-49-6.mol
[Molecular Weight]

176.17
Chemical PropertiesBack Directory
[Melting point ]

133-138°C
[Boiling point ]

345.2±15.0 °C(Predicted)
[density ]

1.324±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[form ]

solid
[pka]

12.43±0.40(Predicted)
[Appearance]

Off-white to yellow Solid
[InChI]

1S/C9H8N2O2/c1-13-9(12)6-3-2-4-8-7(6)5-10-11-8/h2-5H,1H3,(H,10,11)
[InChIKey]

MEXWKIOTIDFYPN-UHFFFAOYSA-N
[SMILES]

COC(=O)c1cccc2[nH]ncc12
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332-H315-H319-H335
[Precautionary statements ]

P260-P280-P301+P312
[WGK Germany ]

3
[HS Code ]

2933998090
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

4-(1H)INDAZOLE CARBOXYLIC ACID METHYL ESTER(192945-49-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 3-amino-2-methylbenzoate

18583-89-6

Methyl 1H-indazole-4-carboxylate

192945-49-6

The general procedure for the synthesis of methyl indazole-4-carboxylate from methyl 3-amino-2-methylbenzoate was as follows: methyl 3-amino-2-methylbenzoate (0.3 g, 1.96 mmol) was dissolved in aqueous NaNO2 (0.62 g, 2 mmol), followed by the slow addition of dilute aqueous glacial acetic acid (7 mL, 3 mmol, the volume ratio of glacial acetic acid to water was 0.2:10). The reaction mixture was stirred at room temperature for 4-6 hours. After completion of the reaction, the reaction mixture was extracted with ethyl acetate (EtOAc) and the organic layer was washed with deionized water (2 x 10 mL). The organic layer was dried over anhydrous sodium sulfate (Na2SO4), concentrated under reduced pressure and purified by column chromatography to give the yellow powdery product indazole-4-carboxylic acid methyl ester. The yield was 0.22 g in 69%; the melting point was 153-155 °C. The product was purified by column chromatography. The 1H NMR (400 MHz, CDCl3, TMS as internal standard, δ in ppm) data of the product were as follows: δ2.55 (s, 3H), 7.37 (t, 1H, J=14.32 Hz), 7.53 (s, 1H), 7.67 (d, 1H, J=8.12 Hz), 7.82 (d, 1H, J=8.16 Hz), 9.79 (s, 1H).

[References]

[1] Patent: US2012/130078, 2012, A1. Location in patent: Page/Page column 4-5
[2] Patent: EP2141150, 2010, A1. Location in patent: Page/Page column 48
[3] Journal of Medicinal Chemistry, 2000, vol. 43, # 1, p. 41 - 58
[4] Asian Journal of Chemistry, 2014, vol. 26, # 7, p. 1921 - 1930
[5] Patent: WO2009/108838, 2009, A1. Location in patent: Page/Page column 104
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