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885518-82-1

885518-82-1 Structure

885518-82-1 Structure
IdentificationBack Directory
[Name]

1H-INDAZOLE-6-CARBOXYLIC ACID,3-IODO-,METHYL ESTER
[CAS]

885518-82-1
[Synonyms]

Methyl 3-iodoindazole-6-c...
Methyl 3-iodoindazole-6-carboxylate
3-iodo-6-methoxycarbonyl-1H-indazole
3-iodo-1-methyl-6-indazolecarboxylate
Methyl 3-iodo-1H-indazole-6-carboxylate
3-Iodo-1H-indazole-6-carboxylic acid methyl ester
1H-INDAZOLE-6-CARBOXYLIC ACID,3-IODO-,METHYL ESTER
[Molecular Formula]

C9H7IN2O2
[MDL Number]

MFCD11976300
[MOL File]

885518-82-1.mol
[Molecular Weight]

302.066
Chemical PropertiesBack Directory
[Boiling point ]

421.4±25.0 °C(Predicted)
[density ]

1.948±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[form ]

solid
[pka]

10.47±0.40(Predicted)
[color ]

Beige
[InChI]

1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
[InChIKey]

VSXHXVGWOSYULI-UHFFFAOYSA-N
[SMILES]

COC(=O)c1ccc2c(I)n[nH]c2c1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P280-P305+P351+P338
[Hazard Codes ]

T
[Risk Statements ]

25
[Safety Statements ]

45
[WGK Germany ]

3
[HS Code ]

2933998090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Questions And AnswerBack Directory
[Application]

3-Iodoindazole-6-carboxylic acid methyl ester is an indazole compound that is widely used in the pharmaceutical and chemical industries.
Spectrum DetailBack Directory
[Spectrum Detail]

1H-INDAZOLE-6-CARBOXYLIC ACID,3-IODO-,METHYL ESTER(885518-82-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 1H-indazole-6-carboxylate

170487-40-8

1H-INDAZOLE-6-CARBOXYLIC ACID,3-IODO-,METHYL ESTER

885518-82-1

General procedure for the synthesis of methyl 3-iodoindazole-6-carboxylate from methyl 1H-indazole-6-carboxylate: To a solution of methyl 1H-indazole-6-carboxylate (2.5 g, 14.2 mmol) in DMF (30 mL) was added in batches of KOH (1.8 g, 31.9 mmol), followed by the addition of iodine (5.4 g, 21.3 mmol) at 0 °C. The reaction mixture was stirred at room temperature for 1 hour. After completion of the reaction, the mixture was poured into ice water and extracted twice with EtOAc. The organic phases were combined, washed sequentially with 5% Na2S2O4 aqueous solution and brine, dried and concentrated to dryness to afford methyl 3-iodoindazole-6-carboxylate (4.0 g, 93.3% yield) as a yellow solid, which could be used in the next reaction without further purification.LC/MS (ESI) m/z: 303 (M + H)+.

[References]

[1] Patent: WO2018/160891, 2018, A1. Location in patent: Page/Page column 537-540
[2] Patent: US2012/108619, 2012, A1. Location in patent: Page/Page column 32
[3] Patent: US2012/270893, 2012, A1. Location in patent: Page/Page column 22-23
[4] Patent: WO2014/26328, 2014, A1. Location in patent: Page/Page column 41
[5] Patent: WO2014/28597, 2014, A2. Location in patent: Page/Page column 57
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