N-Boc-pyrrole - CAS 5176-27-2
Catalog: |
BB027578 |
Product Name: |
N-Boc-pyrrole |
CAS: |
5176-27-2 |
Synonyms: |
tert-butyl pyrrole-1-carboxylate |
IUPAC Name: | tert-butyl pyrrole-1-carboxylate |
Description: | N-Boc-pyrrole (CAS# 5176-27-2) is an intermediate in the synthesis of pyrrole derived anti-cancer Agent. |
Molecular Weight: | 167.21 |
Molecular Formula: | C9H13NO2 |
Canonical SMILES: | CC(C)(C)OC(=O)N1C=CC=C1 |
InChI: | InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3 |
InChI Key: | IZPYBIJFRFWRPR-UHFFFAOYSA-N |
Boiling Point: | 91-92 °C |
Purity: | 98 % |
Density: | 1 g/cm3 |
MDL: | MFCD00209559 |
LogP: | 2.27130 |
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 |
17994682 | 20071213 | Synthesis and nicotinic acetylcholine receptor binding properties of bridged and fused ring analogues of epibatidine | Journal of medicinal chemistry |
17194089 | 20070105 | Ethynyl-linked (pyreno)pyrrole-naphthyridine and aniline-naphthyridine molecules as fluorescent sensors of guanine via multiple hydrogen bondings | The Journal of organic chemistry |
17549705 | 20070101 | Partial reduction of pyrroles: application to natural product synthesis | Chemical record (New York, N.Y.) |
16455259 | 20060601 | Synthesis and radiosynthesis of [(18)F]FPhEP, a novel alpha(4)beta(2)-selective, epibatidine-based antagonist for PET imaging of nicotinic acetylcholine receptors | Bioorganic & medicinal chemistry |
16122251 | 20050902 | A noncarbohydrate based approach to polyhydroxylated pyrrolidizines: total syntheses of the natural products hyacinthacine A1 and 1-epiaustraline | The Journal of organic chemistry |
Complexity: | 166 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 167.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 167.094628657 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 31.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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