Methyl 2-pyrrolecarboxylate - CAS 1193-62-0
Catalog: |
BB004482 |
Product Name: |
Methyl 2-pyrrolecarboxylate |
CAS: |
1193-62-0 |
Synonyms: |
methyl 1H-pyrrole-2-carboxylate |
IUPAC Name: | methyl 1H-pyrrole-2-carboxylate |
Description: | Methyl 2-pyrrolecarboxylate (CAS# 1193-62-0) is an intermediate used to prepare pyrrolyl aryl sulfones with activity against HIV-1. It is also used in the synthesis of diaryl pyrrolecarboxylates as combretastatin A-4/lamellarin T hybrids with anti-mitotic and cytotoxic activity. |
Molecular Weight: | 125.13 |
Molecular Formula: | C6H7NO2 |
Canonical SMILES: | COC(=O)C1=CC=CN1 |
InChI: | InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3 |
InChI Key: | VONGYFFEWFJHNP-UHFFFAOYSA-N |
Boiling Point: | 230.3 °C at 760 mmHg |
Density: | 1.184 g/cm3 |
MDL: | MFCD00817048 |
LogP: | 0.80130 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
21577598 | 20090819 | Methyl 1H-pyrrole-2-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
18154340 | 20080123 | Catalytic asymmetric hydrogenation of 2,3,5-trisubstituted pyrroles | Journal of the American Chemical Society |
18007457 | 20040630 | A novel synthesis of arylpyrrolo[1,2-a]pyrazinone derivatives | Molecules (Basel, Switzerland) |
11808648 | 20020101 | Vibrational spectrum of methyl pyrrole-2-carboxylate | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
11498631 | 20010801 | Dimethyl 2-[[2-(methoxycarbonyl)-1-(methoxycarbonylmethyl)pyrrol-4-yl]methylene]propanedioate | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 114 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 125.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 125.047678466 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 42.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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