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CAS No.: | 50890-83-0 |
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Name: | 1-Methylindazole-3-carboxylic acid |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C9H8N2O2 |
Molecular Weight: | 176.175 |
Synonyms: | 1H -Methylindazole-3-carboxylic acid;1-Methylindazole-3-carboxylic acid (Granisetron int.);1-Methyl-1H-indazole-3-carboxylicacid;3-Carboxy-1-methylindazole; |
EINECS: | 626-233-3 |
Density: | 1.35 g/cm3 |
Melting Point: | 213 °C |
Boiling Point: | 383.7 °C at 760 mmHg |
Flash Point: | 185.8 °C |
Solubility: | Insoluble in water. Soluble in DMSO and Methanol. |
Appearance: | White to light yellow needle crystal |
Hazard Symbols: | Xn |
Risk Codes: | 22-36-36/37/38 |
Safety: | 26-36/37/39-22 |
PSA: | 55.12000 |
LogP: | 1.27150 |
1-Methyl-1H-indazole-3-carboxylic acid methyl ester
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
With sodium hydroxide In tetrahydrofuran Ambient temperature; | 100% |
With sodium hydroxide In tetrahydrofuran at 20℃; for 18h; | 90% |
With hydrogenchloride; sodium hydroxide In tetrahydrofuran | 68% |
1H-Indazole-3-carboxylic acid
dimethyl sulfate
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: 1H-Indazole-3-carboxylic acid With calcium oxide In methanol for 2h; Heating / reflux; Stage #2: dimethyl sulfate In methanol for 4h; Heating / reflux; | 85.6% |
Stage #1: 1H-Indazole-3-carboxylic acid With magnesium n-propylate In propan-1-ol for 2h; Heating / reflux; Stage #2: dimethyl sulfate In propan-1-ol at 20℃; for 5h; Heating / reflux; | 83.8% |
Stage #1: 1H-Indazole-3-carboxylic acid With magnesium ethylate In propan-1-ol for 2h; Heating / reflux; Stage #2: dimethyl sulfate In propan-1-ol at 20℃; for 2h; Heating / reflux; | 79.2% |
Stage #1: 1H-Indazole-3-carboxylic acid With barium(II) oxide In propan-1-ol for 2h; Heating / reflux; Stage #2: dimethyl sulfate In propan-1-ol at 20℃; for 2h; Heating / reflux; | 65.4% |
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: methyl 2-(2-iodophenyl)-2-(2-methylhydrazono)acetate With copper(l) iodide; caesium carbonate; L-proline In dimethyl sulfoxide at 95 - 100℃; for 7h; Stage #2: With hydrogenchloride In water; toluene pH=2 - 2.5; | 84% |
1H-Indazole-3-carboxylic acid
methyl iodide
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: 1H-Indazole-3-carboxylic acid With calcium oxide In methanol for 2h; Heating / reflux; Stage #2: methyl iodide In methanol at 20℃; for 26h; Heating / reflux; | 83.8% |
With hydrogenchloride; sodium chloride; sodium hydrogencarbonate In dimethyl sulfoxide; mineral oil |
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: methyl 2-(2-chlorophenyl)-2-(2-methylhydrazono)acetate With copper(l) iodide; caesium carbonate; L-proline In dimethyl sulfoxide at 95 - 100℃; for 7h; Stage #2: With hydrogenchloride In water; toluene pH=2 - 2.5; | 83% |
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: Methyl 2-(2-bromophenyl)-2-(2-methylhydrazono)acetate With copper(l) iodide; caesium carbonate; L-proline In dimethyl sulfoxide at 95 - 100℃; for 7h; Stage #2: With hydrogenchloride In water; toluene pH=2 - 2.5; | 81% |
trimethyl phosphite
1H-Indazole-3-carboxylic acid
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
Stage #1: 1H-Indazole-3-carboxylic acid With magnesium ethylate In propan-1-ol for 2h; Heating / reflux; Stage #2: trimethyl phosphite In propan-1-ol at 20℃; for 7h; Heating / reflux; | 78.3% |
1-methyl-1H-indazole-3-carbonitrile
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
With hydrogenchloride |
methyl iodide
ethyl 1H-indazole-3-carboxylate
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
With sodium methylate Der Methylester entsteht beim nachfolgenden Verseifen und Verestern mit Methanol und konz. Schwefelsaeure und dann man verseift ihn waessr-methylalkoh. Kalilauge; | |
With sodium methylate und verseifen des entstandenen Esters mit waessr.-methylalkoh. Kalilauge; |
1-methyl-1H-indazole-3-carboxylic acid
Conditions | Yield |
---|---|
With potassium hydroxide und verseifen des entstandenen Esters mit waessr.-methylalkoh. Kalilauge; |
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The IUPAC name of this chemical is 1-methylindazole-3-carboxylic acid. With the CAS registry number 50890-83-0, it is also named as 1H-Indazole-3-carboxylic acid, 1-methyl-. The product's categories are Acids and Derivatives; Heterocycles; Indoles and Derivatives; Pharmacetical; Carboxylic Acids; Benzene Derivates; Organic Acids; Carboxylic Acids; Fused Ring Systems; Building Blocks; Heterocyclic Building Blocks; Indazoles. It is white to light yellow needle crystal which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.49; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.653; (11)Molar Refractivity: 47.44 cm3; (12)Molar Volume: 129.5 cm3; (13)Polarizability: 18.81×10-24 cm3; (14)Surface Tension: 53.1 dyne/cm; (15)Enthalpy of Vaporization: 66.69 kJ/mol; (16)Vapour Pressure: 1.42E-06 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 176.058578; (19)MonoIsotopic Mass: 176.058578; (20)Topological Polar Surface Area: 55.1; (21)Heavy Atom Count: 13; (22)Complexity: 220.
Preparation of 1-Methylindazole-3-carboxylic acid: It can be obtained by 1-methyl-1H-indazole-3-carboxylic acid methyl ester. This reaction needs reagent 1N NaOH and solvent tetrahydrofuran at ambient temperature. The yield is 100%.
Uses of 1-Methylindazole-3-carboxylic acid: It can be used as the intermediate of drug Granisetron. It also can react with 1-benzyl-4-methyl-[1,4]diazepan-6-ylamine to get 1-methyl-1H-indazole-3-carboxylic acid (1-benzyl-4-methyl-[1,4]diazepan-6-yl)-amide. This reaction needs reagent 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride and solvent CH2Cl2 at ambient temperature. The reaction time is 5 hours. The yield is 46%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c2nn(c1ccccc12)C
2. InChI:InChI=1/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
3. InChIKey:OVVDFORZEGKEJM-UHFFFAOYAK