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3-Amino-5-methylpyrazole

3-Amino-5-methylpyrazole structure

CAS No:
31230-17-8
Formula:
C4H7N3
Chemical Name:
3-Amino-5-methylpyrazole
Synonyms:
1H-Pyrazol-3-amine,5-methyl-;Pyrazole,3-amino-5-methyl-;Pyrazole,3(or 5)-amino-5(or 3)-methyl-;5-Methyl-1H-pyrazol-3-amine;3-Amino-5-methylpyrazole;3-Methyl-5-aminopyrazole;5-Amino-3-methylpyrazole;3-Methyl-5-pyrazolamine;5-Amino-3-methyl-1H-pyrazole;3-Amino-5-methyl-1H-pyrazole;5-Methylpyrazol-3-ylamine;5-Methyl-1H-pyrazol-3-ylamine;5-Methyl-3-aminopyrazole;5-Methyl-2H-pyrazol-3-ylamine;5-Methylpyrazol-3-amine;5-Methyl-3-amino-1H-pyrazole;103060-66-8;109929-36-4;110580-32-0;116313-67-8;118188-85-5;127201-91-6;130314-08-8;131610-33-8;133284-55-6;137267-18-6;142351-86-8;30036-75-0;71349-04-7;73616-31-6;77696-52-7;148291-52-5;159873-54-8;161321-86-4;174469-64-8;182359-89-3;186956-14-9;187867-92-1;192317-76-3;194345-55-6;198349-44-9;202746-47-2;223391-35-3
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

white to light yellow crystal powde

3-Amino-5-methylpyrazole Basic Attributes

Molecular Weight：

97.12

Exact Mass：

97.12

BRN：

1904

EC Number：

-0

UNII：

7M23CZ0CSD

DSSTox ID：

DTXSID9073466

HScode：

29331990

Characteristics

PSA：

54.7

XLogP3：

0.3

Appearance：

Light yellow to orange Solid

Density：

1.2±0.1 g/cm3

Melting Point：

94 °C

Boiling Point：

213 °C @ Press: 14 Torr

Flash Point：

>230 °F

Refractive Index：

1.617

Water Solubility：

soluble in Dichloromethane and Methanol.

Storage Conditions：

-20°C Freezer

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-22

safety instructions：

26-36-37/39

Marks：

Xi,Xn

Hazard note：

Irritant

Stability/Shelf Life：

Light Sensitive

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 49 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-amino-5-methyl pyrazole

3-Amino-5-methylpyrazole Use and Manufacturing

Add 10 g of 3-aminobutenenitrile and 5 L of ethanol to a 10 L reaction flask, stir to stir, stir until dissolved, and add 2500 g of 80percent hydrazine hydrate.Stir at room temperature for 10-20 min., slowly heat to reflux, the reaction temperature is 85-95 ° C;Note the large amount of gas generated;When the heat preservation reaction is 1.5-2.5, TLC monitoring, the raw material reaction is completed; the reaction liquid is concentrated under reduced pressure at 50-60 ° C to 20percent-30percent of the original reaction liquid volume;The oil pump is rectified to obtain a pale yellow liquid (light yellow solid after cooling), 2230 g, yield 94.2percent. The purity of 3-amino-5-methylpyrazole is above 98percent by GC and HPLC, and the single impurity is less than 0.5. percent.S1. 2.46g 3-amino crotonitril (1) and 20mL mass fraction of 25percent hydrazine hydrate dissolved in 50mL three-necked flask;80 heated to reflux for 8h;After the reaction, excess hydrazine hydrate was drained under vacuum; the residue was distilled to give 3-amino-5-methylpyrazole (2) in 75percent yield;2.46 g of 3-aminocrotononitrile (18) and 20 mL of a 25percent hydrazine hydrate mixture were placed in a 50 mL three-necked flask.Heat to reflux reaction.After the reaction, the excess hydration was drained under vacuum.After the residue was distilled, 1.9 g of 3-amino-5-methylpyrazole (19) was obtained in a yield of 65percent.

Computed Properties

Molecular Weight:97.12
XLogP3:0.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:97.063997236
Monoisotopic Mass:97.063997236
Topological Polar Surface Area:54.7
Heavy Atom Count:7
Complexity:64
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Benzaldehyde

Chlorine dioxide

Triethylamine

Carbon dioxide

Sodium hydroxide

Sodium carbonate

Potassium carbonate

Ethanol

Acetone

tert-Butanol

Sodium nitrite

Hydrochloric acid

Ammonia

Sodium hypochlorite

Nitric acid

Diethyl oxalate

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