CAS 43200-81-3 6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-one (HCID 6451972)

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Basic information

CAS: 43200-81-3
Standard SMILES: O=C1c2nccnc2C(O)N1c1ccc(Cl)cn1
InChIKey: FUUXOEKDNNWZTR-UHFFFAOYSA-N
Molecular formula: C11H7ClN4O2
Average molar mass: 262.65 g/mol
Monoisotopic mass: 262.02575314

Names & identifiers

Preferred name: 6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-one
IUPAC: 6-(5-chloro-2-pyridinyl)-7-hydroxy-7H-pyrrolo[3,4-b]pyrazin-5-one
English name: 6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-b]pyrazin-5-one
Molecular formula: C11H7ClN4O2
Molecular weight: 262.65

Names & synonyms

6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-b]pyrazin-5-one6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-oneRefChem:53947143200-81-36-(5-Chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-oneRP-29307EINECS 256-139-46-(5-chloropyridin-2-yl)-7-hydroxy-7H-pyrrolo[3,4-b]pyrazin-5-oneUNII-68396623QXMFCD026843216-(5-chloropyridin-2-yl)-5-hydroxy-7-oxo-5,6-dihydroprolo(3,4b)pyrazineZopiclone EP Impurity B

Show more names

ZOPIIRP 29307Zopiclone imp B4-b]pyrazin-5-oneEszopiclone Imp.BZopiclonereductantZopiclone intermediateZopiclone intermediates

SCHEMBL132089768396623QXZOPICLONE IMPURITY B [EP IMPURITY]6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-b]pyrazin-5-one(Zopiclone Impurity)6-(5-chloro-2-pyridinyl)-7-hydroxy-7H-pyrrolo[3,4-b]pyrazin-5-one6-(5-chloro-2-pyridyl)-7-hydroxy-6,7-dihydro-5h-pyrrolo[3,4-b]pyrazine-5-onC11H7ClN4O2Eszopiclone Impurity B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 79.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 343

Physicochemical properties

Melting point: 240.5 · 240.5-241.50C
Boiling point: 525.2 · 525.2±50.0 °C(Predicted)
Density: 1.653 · 1.653±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 8.62 · 8.62±0.20(Predicted)
color: Off-White to Pale Beige
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H
InChIKey: FUUXOEKDNNWZTR-UHFFFAOYSA-N
SMILES: C12C(O)N(C3=NC=C(Cl)C=C3)C(=O)C1=NC=CN=2
CAS DataBase Reference: 43200 · 43200-81-3(CAS DataBase Reference)
FDA UNII: 68396623 QX · 68396623QX
UNSPSC Code: 41116107 · 41116107

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (27.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.