Benzyl 3-pyrroline-1-carboxylate - CAS 31970-04-4

Name: Benzyl 3-pyrroline-1-carboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB021119
Product Name:	Benzyl 3-pyrroline-1-carboxylate
CAS:	31970-04-4
Synonyms:	benzyl 2,5-dihydropyrrole-1-carboxylate

Technical Data

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	RORÎ³T 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