CAS 1197377-31-3 1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione (HCID 44512897)

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Basic information

CAS: 1197377-31-3
Standard SMILES: O=C1CCC(=O)N1C(O)C(Cl)Cc1ccc2ncccc2c1
InChIKey: FUPWOFWDARMISK-UHFFFAOYSA-N
Molecular formula: C16H15ClN2O3
Average molar mass: 318.75 g/mol
Monoisotopic mass: 318.07712002

Names & identifiers

Preferred name: 1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione
IUPAC: 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione
English name: 1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione
Molecular formula: C16H15ClN2O3
Molecular weight: 318.75

Names & synonyms

1197377-31-31-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedioneDTXSID001035729RefChem:428905DTXCID7015200241-(2-Chloro-1-hydroxy-3-(quinolin-6-yl)propyl)pyrrolidine-2,5-dioneMFCD304892491-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dioneSCHEMBL1427005SCHEMBL29722978WLZ3842FUPWOFWDARMISK-UHFFFAOYSA-N

Show more names

1-[(1Ξ,2Ξ)-2-Chloro-1-hydroxy-3-(quinolin-6-yl)propyl]pyrrolidine-2,5-dione

AS-96920DB-190251G664001-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidin...1-[2-chloro-1-hydroxy-3-(6-quinolyl)propyl]pyrrolidine-2,5-dione2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione2,5-Pyrrolidinedione, 1-[2-chloro-1-hydroxy-3-(6-quinolinyl)propyl]-1-[(1Xi,2Xi)-2-Chloro-1-hydroxy-3-(quinolin-6-yl)propyl]pyrrolidine-2,5-dione

Database identifiers

CAS: 1197377-31-3
PubChem CID: 44512897

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 70.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 429

Physicochemical properties

Boiling point: 598.3 · 598.3±50.0 °C(Predicted)
Density: 1.434 · 1.434±0.06 g/cm3(Predicted)
vapor pressure: 0 · 0-0Pa at 20-25℃
pka: 11.45 · 11.45±0.20(Predicted)
InChI: InChI=1S/C16H15ClN2O3/c17-12(16(22)19-14(20)5-6-15(19)21)9-10-3-4-13-11(8-10)2-1-7-18-13/h1-4,7-8,12,16,22H,5-6,9H2
InChIKey: FUPWOFWDARMISK-UHFFFAOYSA-N
SMILES: N1(C(O)C(Cl)CC2=CC=C3C(=C2)C=CC=N3)C(=O)CCC1=O
LogP: 0.9 at · 0.9 at 20℃ and pH7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34498

Hazard Classes and CategoriesAcute Tox. 4 (10%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Description1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione is a complex synthetic organic molecule designed for pharmaceutical research, featuring a succinimide core linked to a quinoline group via a hydroxy- and chloro-substituted propane chain.