6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-one

C₁₁H₇ClN₄O₂CAS 43200-81-3262.65 g/mol

Open in Covalent MOL file

Alcohol Amide Aryl halide Lactam

Properties

Molecular formula: C₁₁H₇ClN₄O₂
Molar mass: 262.65 g/mol
Exact mass: 262.0258 Da
Melting point: 242 °C
logP: 1.18Crippen estimate
Polar surface area: 79.2 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed27.3% of notifiers
H319 Causes serious eye irritation72.7% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

43200-81-3

SMILES

O=C1c2nccnc2C(O)N1c1ccc(Cl)cn1

InChIKey

FUUXOEKDNNWZTR-UHFFFAOYSA-N

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.76 (d, J = 2.5 Hz, 1H), 8.69 (d, J = 2.5 Hz, 1H), 8.58 (d, J = 1.8 Hz, 1H), 7.67 (s, 1H), 7.64 (dd, J = 7.7, 1.8 Hz, 1H), 7.39 (d, J = 7.7 Hz, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 158.8, 157.6, 150.3, 148.8, 148.6, 143.5, 136.4, 125.8, 116.7, 97.6.

[M + H]+

[M + H]+ Calcd for C11H8ClN4O2 263.0330

[M + Na]+

[M + Na]+ Calcd for C11H7ClN4NaO2 285.0150

[M − H]−

[M − H]− Calcd for C11H6ClN4O2 261.0185

Elemental analysis

Anal. Calcd for C11H7ClN4O2: C, 50.30; H, 2.69; N, 21.33.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

6-(5-Chloro-2-pyridinyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-B]pyrazin-5-one
5H-Pyrrolo[3,4-b]pyrazin-5-one, 6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-hydroxy-
RP 29307
6-(5-Chloropyrid-2-yl)-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-b]pyrazine
6-(5-Chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one
6-(5-Chloro-2-pyridinyl)-5-hydroxy-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazine

Work with 6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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