1,2,4-triazolo[4,3-a]pyridin-3-ol

Basic Information

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CAS Number

71-62-5

Molecular Formula

C6H5N3O

Molecular Weight

135.13 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

180 ºC

Boiling Point

689.74°C (rough estimate)

Density

1.45±0.1 g/cm3 (20 ºC 760 Torr),

Solubility

Insuluble (4.2E-3 g/L) (25 ºC),

Refractive Index

1.6630 (estimate)

Specific Rotation

D20 +8.0° (ethanol)

SMILES

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CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O

InChI

InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)

InChIKey

LJRXNXBFJXXRNQ-UHFFFAOYSA-N

LogP

0.43489999999999984

pKa

9.54(at 25℃)

Topological Polar Surface Area

50.42 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

1340

Safety Information

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Hazard Class

Class 6.1(a) Class 6.1(a)

Toxicity

LD50 in mice (mg/kg): 1.35 i.p. (Swiss, Bauer); 0.42 i.v. (Krayer); 6.3 s.c. (Tanaka)

Synonyms & References

English

Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3beta,4alpha,16beta)-
HMS3402L17
SCHEMBL50074
M4BNP1KR7W
Q721202
5-21-13-00709 (Beilstein Handbook Reference)
NSC 7524
NCI60_041647
3-Veratroylveracevine
Cevane-3-beta,4-alpha,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate)
NCGC00163144-03
Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3?,4?,16?)-; Veratridine (6CI,7CI,8CI); 3-Veratroylveracevine; NSC 7524; Veracevine, veratrate
EINECS 200-758-4
3-Veratroylveracevin
CHEMBL439496
4?,9-Epoxy-3?-veratroyloxy-5?-cevan-4?,12,14,16?,17,20-hexaol
[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate
Veratrine (amorphous)
GTPL2626
BSPBio_001515
4,9-Epoxycevane-3,4,12,14,16,17,20-heptol 3-(3,4-dimethoxybenzoate)
4alpha,9-Epoxy-3beta-veratroyloxy-5beta-cevan-4beta, 12,14,16beta,17,20-hexaol
(3.BETA.,4.ALPHA.,16.BETA.)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-(3,4-DIMETHOXYBENZOATE)
HB1006
NIOSH/FL5630000
BRD-K60923938-001-02-8
NSC7524
Veratrine (amorphous) (VAN)
71-62-5
FL56300000
1ST40017

MDL Number

MFCD16661233

Customs Code

2929101000

FAQ

What are the physical and chemical properties of 1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5)?

1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5) is a crystalline solid with a molecular weight of approximately 153.16 g/mol. It has a limited water solubility and is slightly soluble in organic solvents. This compound exhibits moderate reactivity, primarily through its nitrogen-containing functional groups, which can participate in various organic reactions such as nucleophilic substitution and condensation reactions.

How is 1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5) typically synthesized?

1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5) is commonly synthesized via the condensation of 3-aminopyridine with hydroxytetrazole, followed by deamination. The reaction is typically catalyzed by a strong acid, such as concentrated sulfuric acid, and proceeds with good yield. Selectivity and yield can be influenced by the choice of reagents and reaction conditions.

What industries use 1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5)?

1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5) finds applications in various industries. It is used in pharmaceuticals for its biological activity, particularly in the development of new drugs. In addition, it is utilized in the synthesis of novel materials and sensors due to its unique chemical properties, making it a valuable intermediate in chemical and materials science research.

What precautions should be taken when handling 1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5)?

Proper handling of 1,2,4-triazolo[4,3-a]pyridin-3-ol (CAS: 71-62-5) is essential to ensure safety. Wear appropriate personal protective equipment (PPE), such as gloves, goggles, and a lab coat, when handling the compound. Work in a well-ventilated area or a fume hood to minimize exposure. Store the compound in a cool, dry place away from incompatible materials. In case of a spill, notify your supervisor and follow the appropriate spill cleanup procedures as outlined in the safety data sheet (SDS).