Benzyl 3-hydroxypyrrolidine-1-carboxylate

HCID 560953

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Basic information

CAS: 95656-88-5
Standard SMILES: O=C(OCc1ccccc1)N1CCC(O)C1
InChIKey: MBLJFGOKYTZKMH-UHFFFAOYSA-N
Molecular formula: C12H15NO3
Average molar mass: 221.25 g/mol
Monoisotopic mass: 221.10519334

Names & identifiers

Preferred name: Benzyl 3-hydroxypyrrolidine-1-carboxylate
IUPAC: benzyl 3-hydroxypyrrolidine-1-carboxylate
English name: 3-Hydroxy-1-N-Cbz-pyrrolidine
Molecular formula: C12H15NO3
Molecular weight: 221.25

Names & synonyms

95656-88-5benzyl 3-hydroxypyrrolidine-1-carboxylateDTXSID30913871RefChem:566637DTXCID50938687103-281-997545-52-3N-Cbz-3-hydroxypyrrolidine3-Hydroxy-1-N-Cbz-pyrrolidineMFCD080619491-CBZ-3-HYDROXYPYRROLIDINEN-(benzyloxycarbonyl)-3-pyrrolidinol

Show more names

N-CBZ-33-HYDROXY-1-N-CBZ-PYN-Cbz-3-pyrrolidinolBenzyl 3-hydroxy-1-pyrrolidinecarboxylate

(R)-Benzyl 3-hydroxypyrrolidine-1-carboxylate1-PYRROLIDINECARBOXYLIC ACID, 3-HYDROXY-, PHENYLMETHYL ESTER3-Hydroxy-pyrrolidine-1-carboxylic acid benzyl ester3-hydroxypyrrolidine-1-carboxylic acid benzyl esterSCHEMBL492951SCHEMBL9001422SCHEMBL10563196AKOS012214203

Database identifiers

CAS: 95656-88-5、97545-52-3
PubChem CID: 560953
DTXSID: DTXSID30913871
EC Number: 103-281-9
Nikkaji: J3.637.687B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Physicochemical properties

Boiling point: 370.7 · 370.7±42.0 °C(Predicted)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.72 · 14.72±0.20(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

UsesBenzyl 3-Hydroxypyrrolidine-1-carboxylate (cas# 95656-88-5) is a useful research chemical. It is used in the preparation of sulfonyl substituted (hetero) aromatic derivatives as ROR-γ inhibitors for treatment of autoimmune diseases.