Ethyl 2-(3-Chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate

HCID 22280352

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Basic information

CAS: 500011-88-1
Standard SMILES: CCOC(=O)C1CC(=O)NN1c1ncccc1Cl
InChIKey: GWGIBEMOOVJUPI-UHFFFAOYSA-N
Molecular formula: C11H12ClN3O3
Average molar mass: 269.68 g/mol
Monoisotopic mass: 269.05671892

Names & identifiers

Preferred name: Ethyl 2-(3-Chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate
IUPAC: ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
English name: ETHYL 1-(3-CHLORO-2-PYRIDINYL)-3-PYRAZOLIDINONE-5-CARBOXYLATE
Molecular formula: C11H12ClN3O3
Molecular weight: 269.68

Names & synonyms

500011-88-1ethyl 2-(3-chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylateDTXSID201179032RefChem:593801DTXCID301610382ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylateethyl 1-(3-chloro-2-pyridinyl)-3-pyrazolidinone-5-carboxylateMFCD09955582ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylateSCHEMBL951112SCHEMBL13421436SCHEMBL29524000

Show more names

2-(3-Chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylic acid ethyl ester3-Pyrazolidinecarboxylic acid, 2-(3-chloro-2-pyridinyl)-5-oxo-, ethyl ester2-(3-chloro-2-pyridyl)-5-oxy-3-pyridineazolealkanecarboxylic acidethyl ester

SCHEMBL29661865SCHEMBL29661868Ethyl 1-(3-chloro-2-pyridinyl)-3-pyrazolidone-5-carboxylateMFCD09955581AKOS033199655BS-45729SY188847DB-243486

Database identifiers

CAS: 500011-88-1
PubChem CID: 22280352
DTXSID: DTXSID201179032
EC Number: 610-490-3
Nikkaji: J3.618.163J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 71.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 339

Physicochemical properties

Melting point: 132 · 132-134 °C
Density: 1.377 · 1.377±0.06 g/cm3(Predicted)
vapor pressure: 0 · 0-0Pa at 20-50℃
form: Solid:crystalline
pka: 10.77 · 10.77±0.40(Predicted)
InChI: InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)
InChIKey: GWGIBEMOOVJUPI-UHFFFAOYSA-N
SMILES: N1C(=O)CC(C(OCC)=O)N1C1=NC=CC=C1Cl
LogP: 0.34 at · 0.34 at 20℃
Surface tension: 59.4 mN/m · 59.4mN/m at 1g/L and 20.7℃
Symbol(GHS): 9 · GHS09
Hazard statements: 411 · H411
TSCA: TSCA listed
REACH Registrations: Inactive