Benzyl 3-pyrroline-1-carboxylate

HCID 643471

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Basic information

CAS: 31970-04-4
Standard SMILES: O=C(OCc1ccccc1)N1CC=CC1
InChIKey: XSKKIFJNZPNVGO-UHFFFAOYSA-N
Molecular formula: C12H13NO2
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.09462866

Names & identifiers

Preferred name: Benzyl 3-pyrroline-1-carboxylate
IUPAC: benzyl 2,5-dihydropyrrole-1-carboxylate
English name: BENZYL 3-PYRROLINE-1-CARBOXYLATE
Molecular formula: C12H13NO2
Molecular weight: 203.24

Names & synonyms

31970-04-4Benzyl 3-pyrroline-1-carboxylateRefChem:566649608-686-9benzyl 2,5-dihydro-1H-pyrrole-1-carboxylate1-Cbz-2,5-dihydro-1H-pyrrolebenzyl 2,5-dihydropyrrole-1-carboxylateN-CBZ-3-PYRROLINEN-Cbz-2,5-dihydropyrroleMFCD01863559N-Carbobenzoxy-3-pyrroline2,5-Dihydropyrrole-1-carboxylic acid benzyl ester

Show more names

N-Cbz-pyrrolineN-Cbz 2,5-dihydro-1H-pyrroleBenzyl 3-pyrroline-1-formateN-Carbobenzoxy-3-pyrroline >

2,5-Dihydropyrrole-1-CbzBenzyl 2H-pyrrole-1(5H)-carboxylate3-Pyrroline-1-carboxylic acid benzyl esterSCHEMBL920541-benzyloxycarbonyl-3-pyrrolineBenzyl-3-pyrroline-1-carboxylateDTXSID60349189Benzyl-3-pyrrolidine1-carboxylate

Database identifiers

CAS: 31970-04-4
PubChem CID: 643471
DTXSID: DTXSID60349189
EC Number: 608-686-9
Nikkaji: J282.004H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 236

Physicochemical properties

Boiling point: 133 · 133-137 °C0.6 mm Hg(lit.)
Density: 1.132 g/mL · 1.132 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.544(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: -1.51 · -1.51±0.20(Predicted)
form: Liquid
color: Colorless to pale yellow
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
InChIKey: XSKKIFJNZPNVGO-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CC=CC1
CAS DataBase Reference: 31970 · 31970-04-4
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesBenzyl 3-Pyrroline-1-carboxylate 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.