1-Methylindazole-3-carboxylic acid structure

3D Mol Similar

1-Methylindazole-3-carboxylic acid

: Iupac Name：1-methylindazole-3-carboxylic acid; CAS No.: 50890-83-0; Molecular Weight：176.17202; Modify Date.: 2022-11-25 01:10; Introduction:
Granisetron Impurity D.
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1. Names and Identifiers

: 1.1 Name; 1-Methylindazole-3-carboxylic acid; 1.2 Synonyms; 1H-Indazole-3-carboxylic acid, 1-methyl- 1H-Methylindazole-3-carboxylic acid 1-Methyl INDAZOLE 3,CARBOXILIC ACID 1-Methyl-1H-indazol-3-carboxylic acid 1-Methyl-1H-indazole-3-carboxylic acid 1-Methyl-3-indazolecarboxylic acid 1-methyl-3-indazolylcarboxylic acid 1-Methylindazole-3-carbox... 1-Methyl-indazole-3-carboxylic acid 1-Methylindazole-3-carboxylic Acid (Granisetron Impurity D) 1-methylindozole-3-carboxylic acid Granisetron Related Compound D (15 mg) (1-methyl-1H-indazole-3-carboxylic acid) Methyl-1H-indazole-3-carboxyl MFCD00272569 N-Methyl-(1H)indazole-3-carboxylic acid N-Methyl-indazole-3-carboxylic acid N-methylindazole-3-carboxylic acid N-methylindazolic acid n-methyl-indozole-3-carboxylic acid; View all

1.3 CAS No.: 50890-83-0

1.4 CID: 689105

1.5 EINECS(EC#): 626-233-3

1.6 Molecular Formula: C9H8N2O2 (isomer)

1.7 Inchi: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)

1.8 InChIkey: OVVDFORZEGKEJM-UHFFFAOYSA-N

1.9 Canonical Smiles: CN1C2=CC=CC=C2C(=N1)C(=O)O

1.10 Isomers Smiles: CN1C2=CC=CC=C2C(=N1)C(=O)O

2. Properties

2.1 Density: 1.35

2.1 Melting point: 213-221℃

2.1 Boiling point: 383.7oC at 760 mmHg

2.1 Refractive index: 1.653

2.1 Flash Point: 185.8 oC

2.1 Precise Quality: 176.05900

2.1 PSA: 55.12000

2.1 logP: 1.27150

2.1 Appearance: off-white to yellowish powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Off White Solid

2.4 pKa: 3.14±0.10(Predicted)

2.5 Water Solubility: Insoluble in water. Soluble in DMSO and Methanol.

2.6 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: General procedure: 4-Methyl-4H-thieno[3, 2-b]pyrrole-5-carboxylic acid (0.18 g, 1.00 mmol) was added to a solution of HATU (0.38 g, 1.00 mmol) in 2 mL anhydrous DMF. The mixture was stirred at room temperature for one hour, and then intermediate M9f (0.39 g, 0.90 mmol) and N, N-diisopropylethylamine (0.13 g, 1.00 mmol) were added. The solution was stirred at room temperature until complete as indicated by TLC, poured into 20 mL water and extracted with ethyl acetate. The combined ethyl acetate was washed with water and brine, dried over anhydrous sodium sulfate, and condensed. Chromatography was performed on a silica gel (petroleum ether: ethyl acetate = 5: 1) to obtain M10f (0.36 g, 67.66 %) as a white solid.

3.2 Usage: Granisetron Impurity D.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R36/37/38

4.1 Safety Statements: S22;S26;S36/37/39

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H302-H319

4.1 RIDADR: OTH

4.1 Caution Statement: P301 + P312 + P330-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:Xn
Risk Statements:22-36-36/37/38
22:Harmful if swallowed
36:Irritating to the eyes
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36/37/39-22
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
22:Do not breathe dust
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Harmful

4.2 Specification: Off White Solid
usageEng:Granisetron Impurity D.
Safety Statements:26-36/37/39-22
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
22:Do not breathe dust

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

50890-83-0Total: 7 Synthesis Route

31748-44-4 1 Suppliers

50890-83-0 254 Suppliers

Literatures:
Rousseau; Lindwall Journal of the American Chemical Society, 1950 , vol. 72, p. 3047,3049
Yield: null

50264-88-5 36 Suppliers

50890-83-0 254 Suppliers

Literatures:
Rousseau; Lindwall Journal of the American Chemical Society, 1950 , vol. 72, p. 3047,3049
Yield: null

109216-60-6 12 Suppliers

50890-83-0 254 Suppliers

Literatures:
Fludzinski; Evrard; Bloomquist; Lacefield; Pfeifer; Jones; Deeter; Cohen Journal of Medicinal Chemistry, 1987 , vol. 30, # 9 p. 1535 - 1537
Yield: ~99%

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7. Precursor and Product

precursor:

50264-88-5

31748-44-4

77-78-1

512-56-1

4498-67-3

4498-68-4

109216-60-6

product :

69271-42-7

109889-09-0

106649-02-9

109216-60-6

8. Other Information

8.0 Storage Conditions: General procedure: 4-Methyl-4H-thieno[3, 2-b]pyrrole-5-carboxylic acid (0.18 g, 1.00 mmol) was added to a solution of HATU (0.38 g, 1.00 mmol) in 2 mL anhydrous DMF. The mixture was stirred at room temperature for one hour, and then intermediate M9f (0.39 g, 0.90 mmol) and N, N-diisopropylethylamine (0.13 g, 1.00 mmol) were added. The solution was stirred at room temperature until complete as indicated by TLC, poured into 20 mL water and extracted with ethyl acetate. The combined ethyl acetate was washed with water and brine, dried over anhydrous sodium sulfate, and condensed. Chromatography was performed on a silica gel (petroleum ether: ethyl acetate = 5: 1) to obtain M10f (0.36 g, 67.66 %) as a white solid.

8.1 Usage: 1-Methylindazole-3-carboxylic acid is used as important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a pharmaceutical adjuvant, Granisetron Impurity D.

8.2 Chemical Properties: Off White Solid

8.3 Uses: Granisetron Impurity D.

8.4 Synthesis Reference(s): The Journal of Organic Chemistry, 63, p. 8448, 1998 DOI: 10.1021/jo981557o

9. Computational chemical data

Molecular Weight: 176.17202g/mol
Molecular Formula: C₉H₈N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.4
Exact Mass: 176.058577502
Monoisotopic Mass: 176.058577502
Complexity: 220
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 55.1
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAICAAADAiBngQyyPIIAgCqAyTyTASSBAAnggAY2CG4bNgKJrLA1dGE9QhkyAFI2Qe8yKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

10. Question & Answer

What is the synthesis route of 1-Methylindazole-3-carboxylic acid? Jul 08 2023
Introduction 1-Methylindazole-3-carboxylic acid is primarily used as a raw material for fine chemical products. It is widely applied as a preservative in food, pharmaceuticals, and cosmetics. It is al..
What is the function of 1-Methylindazole-3-carboxylic acid? May 23 2022
The product known as 1-Methylindazole-3-carboxylic acid may sound complex, but it is commonly used in the clinical pharmaceutical industry and can even be used to synthesize certain drugs or as an int..

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