3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS#: 52217-38-6; 凯望编码 (ChemWhat Code): 1490352

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
IUPAC Name3-methyl-6-oxo-1-phenyl-7H-pyrazolo[3,4-b]pyridine-5-carbonitrile
分子结构Structure of 3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS 52217-38-6
CAS编号 52217-38-6
EINECS NumberNo data available
MDL NumberMFCD11890435
Beilstein Registry NumberNo data available
别名6,7-dihydro-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
分子式C14H10N4O
分子量250.26
InChIInChI=1S/C14H10N4O/c1-9-12-7-10(8-15)14(19)16-13(12)18(17-9)11-5-3-2-4-6-11/h2-7H,1H3,(H,16,19)
InChI KeyZLQQCJLXBVVVMR-UHFFFAOYSA-N
Canonical SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)cc12
Patent Information
No data available

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
190ethanol
306 – 308acetic acid
316
Boiling Point, °C
251
250 – 252
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.14425
1.24-190
1.24
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex with …CCl424.94-Fluorophenol
Stability constant of the complex with … aq. HNO325AgNO3
Enthalpy of associationacetonitrile25iodine
NMR spectrum of the complexCDCl3Cu(2,4-dichloro-benzoate)2

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6500
Chemical shifts13Cdimethylsulfoxide-d6126
Chemical shifts1HCDCl3
Chemical shifts1Htrifluoroacetic acid
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
BandsKBr3340 – 1710 cm**(-1)
BandsKBr3600 – 1663 cm**(-1)3600 – 1663 cm**(-1)
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximaethanol264, 31523988, 8511

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS 52217-38-6
Route of Synthesis (ROS) of 3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS 52217-38-6
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 4h;85%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量250.26
logP1.894
HBA5
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)70.71
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
It is a derivative of edaravone and is often used as a pharmaceutical intermediate.

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