Methyl 1-Benzyl-2,5-dihydropyrrole-3-carboxylate - CAS 101046-34-8
Catalog: |
BB000422 |
Product Name: |
Methyl 1-Benzyl-2,5-dihydropyrrole-3-carboxylate |
CAS: |
101046-34-8 |
Synonyms: |
1-(phenylmethyl)-2,5-dihydropyrrole-3-carboxylic acid methyl ester; methyl 1-benzyl-2,5-dihydropyrrole-3-carboxylate |
IUPAC Name: | methyl 1-benzyl-2,5-dihydropyrrole-3-carboxylate |
Description: | Methyl 1-Benzyl-2,5-dihydropyrrole-3-carboxylate (CAS# 101046-34-8) is a useful research chemical. |
Molecular Weight: | 217.26 |
Molecular Formula: | C13H15NO2 |
Canonical SMILES: | COC(=O)C1=CCN(C1)CC2=CC=CC=C2 |
InChI: | InChI=1S/C13H15NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 |
InChI Key: | KRKHGZZFPSTQSW-UHFFFAOYSA-N |
Boiling Point: | 307.7 °C at 760 mmHg |
Density: | 1.161 g/cm3 |
LogP: | 1.53950 |
Publication Number | Title | Priority Date |
EA-028722-B1 | Imidazopyridine derivatives as modulators of tnf activity | 20120713 |
EP-2872508-A1 | Imidazopyridine derivatives as modulators of tnf activity | 20120713 |
EP-2872508-B1 | Imidazopyridine derivatives as modulators of tnf activity | 20120713 |
JP-2015522051-A | Imidazopyridine derivatives as modulators of TNF activity | 20120713 |
JP-6259823-B2 | Imidazopyridine derivatives as modulators of TNF activity | 20120713 |
Complexity: | 280 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.110278721 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.110278721 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 29.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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