Methyl 3-hydroxy-1H-pyrrole-2-carboxylate

Basic Information

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CAS Number

79068-31-8

Molecular Formula

C6H7NO3

Molecular Weight

141.13 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

Basic Physical Properties

SMILES

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COC(=O)C1=C(C=CN1)O

InChI

InChI=1S/C6H7NO3/c1-10-6(9)5-4(8)2-3-7-5/h2-3,7-8H,1H3

InChIKey

WDPQPKMCONIREA-UHFFFAOYSA-N

LogP

0.5068999999999999

Topological Polar Surface Area

62.32000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

137

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

BCP27565
METHYL3-HYDROXY-1H-PYRROLE-2-CARBOXYLATE
SB63895
A15812
SCHEMBL2937272
METHYL 3-HYDROXY-1H-PYRROLE-2-CARBOXYLATE
EN300-178432
DTXSID30716162
MFCD11975599
3-hydroxy-1-H-pyrrole-2-carboxy ate
AKOS006351325
1H-Pyrrole-2-carboxylicacid,3-hydroxy-,methylester(9CI)
YSWG258
CS-0044020
79068-31-8
DS-6996
WDPQPKMCONIREA-UHFFFAOYSA-N
3-Hydroxy-1H-pyrrole-2-carboxylic acid methyl ester
3-hydroxy-1H-Pyrrole-2-carboxylic acid methyl ester
Methyl 3-hydroxy-1H-pyrrole-2-carboxylate
1H-Pyrrole-2-carboxylicacid, 3-hydroxy-, methyl ester
Methyl 3-hydroxy-1-H-pyrrole-2-carboxyate
3-Hydroxy-2-pyrrolcarbonsaeure-methylester
AK123374
KB-256492
methyl 3-(hydroxy)-1H-pyrrole-2-carboxylate
QC-2099
SureCN2937272
2368AC
AB0095215

MDL Number

MFCD11975599

FAQ

What are the physical and chemical properties of Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8)?

Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8) is a crystalline solid with a molecular weight of approximately 154.17 g/mol. It is slightly soluble in water and has a pKa of about 4.5. This compound exhibits basic reactivity, making it susceptible to protonation. It is less reactive towards nucleophiles compared to the carboxylic acid form.

How is Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8) typically synthesized?

Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8) can be synthesized through a condensation reaction of methyl acetoacetate with pyrrole in the presence of a mild base. The reaction is typically performed at room temperature, and the yield can be up to 85% with high selectivity.

What industries use Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8)?

Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8) is used in the pharmaceutical industry for the synthesis of certain drug candidates due to its functional groups that can participate in further derivatization. It is also utilized in the polymer industry for the preparation of functional monomers and in the chemical sensor industry for sensor development.

What precautions should be taken when handling Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8)?

When handling Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (CAS: 79068-31-8), appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. This compound should be stored in a fume hood to minimize inhalation risk. In case of a spill, it should be contained and disposed of according to the Material Safety Data Sheet (MSDS) guidelines.