tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate

HCID 5148195CAS 73286-70-1
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)OC(=O)N1CC=CC1
InChIKey
YEBDZDMYLQHGGZ-UHFFFAOYSA-N
Molecular formula
C9H15NO2
Average molar mass
169.22 g/mol
Monoisotopic mass
169.11027872

Overview

N-BOC-3-Pyrroline is a pyrroline and a carboxylic acid.

Names & identifiers

Preferred name
tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
IUPAC
tert-butyl 2,5-dihydropyrrole-1-carboxylate
English name
N-Boc-pyrroline
Molecular formula
C9H15NO2
Molecular weight
169.22

Names & synonyms

73286-70-1tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylateDTXSID60408785RefChem:892189DTXCID10359637615-949-1Tert-butyl 2,5-dihydropyrrole-1-carboxylateN-Boc-3-Pyrroline1-Boc-2,5-dihydro-1H-pyrroleN-Boc-2,5-dihydro-1H-pyrroleMFCD01863512N-Boc-2,5-dihydropyrrole
Show more names
VOSA-009N-BOC-PYRROLINEBoc-3-pyrrolineCompound Fr138701-Boc-3-pyrrolineN-Boc-pyrroline-2N-BOC-3-Pyrroline,96%
1H-PYRROLE-1-CARBOXYLIC ACID, 2,5-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER2,5-Dihydro-pyrrole-1-carboxylic acid tert-butyl ester1-t-butoxycarbonyl-3-pyrrolineCS-D0811N-(tert-Butoxycarbonyl)-3-pyrrolineF0001-18541,1-dimethylethyl 2,5-dihydro-1H-pyrrole-1-carboxylatetert-butyl 2H-pyrrole-1(5H)-carboxylate

Database identifiers

CAS
73286-70-1
PubChem CID
5148195
DTXSID
DTXSID60408785
ChEBI
CHEBI:194984
EC Number
615-949-1
Nikkaji
J1.080.525B

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
29.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
12

Physicochemical properties

Melting point
40 to · 40.0 to 44.0 °C
Boiling point
208 °C · 208 °C(lit.)
Density
0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.458(lit.)
Flash point
178 °F · 178 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

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 48 reports by companies from 6 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

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

UsesUsed in a synthesis of -aryl-GABA analogues by Heck arylation with arenediazonium salts, as well as synthesize aryl pyrrolizidines. N-Boc-pyrroline has also been utilized in the synthesis of various antibacterial compounds. It has also been used in the preparation of regioisomeric 3-hydroxyisoxazolinyl prolines which are medicinally active.

General DescriptionN-Boc-2,5-dihydro-1H-pyrrole, also known as tert-butyl 2,5-dihydro-1H-pyrrole-1-carboxylate, can be synthesized from N-boc-diallylamine.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Additional notes

DefinitionChEBI: N-BOC-3-Pyrroline is a pyrroline and a carboxylic acid.

Related reactions

41 records
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Linked notes

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