Benzyl 3-pyrroline-1-carboxylate - CAS 31970-04-4
Catalog: |
BB021119 |
Product Name: |
Benzyl 3-pyrroline-1-carboxylate |
CAS: |
31970-04-4 |
Synonyms: |
benzyl 2,5-dihydropyrrole-1-carboxylate |
IUPAC Name: | benzyl 2,5-dihydropyrrole-1-carboxylate |
Description: | Benzyl 3-pyrroline-1-carboxylate (CAS# 31970-04-4) is an heterocyclic building block used in the synthesis of pharmaceutical products including inhibitors. It is used in synthesis of novel series of pyrrolotriazine, acting as a pan-Aurora kinase inhibitors. |
Molecular Weight: | 203.24 |
Molecular Formula: | C12H13NO2 |
Canonical SMILES: | C1C=CCN1C(=O)OCC2=CC=CC=C2 |
InChI: | InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-7H,8-10H2 |
InChI Key: | XSKKIFJNZPNVGO-UHFFFAOYSA-N |
Boiling Point: | 133-137 °C (0.6 mmHg) |
Density: | 1.132 g/cm3 |
MDL: | MFCD01863559 |
LogP: | 2.13290 |
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 |
CN-113307757-A | Preparation method of medical intermediate N-benzyl-3-pyrroline | 20210526 |
CN-113185440-A | Preparation method of medical intermediate N-BOC-3-pyrroline | 20210513 |
WO-2021150700-A1 | N-substituted-3-tricyclyl piperidine derivatives as anticancer and neuroprotective agents | 20200122 |
CN-113072476-A | ROR gamma t inhibitor and preparation method and application thereof | 20200106 |
WO-2021139599-A1 | RORγT INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF | 20200106 |
Complexity: | 236 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 203.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 203.094628657 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 29.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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Pyrrolines
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