3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS#: 5453-07-6; 凯望编码 (ChemWhat Code): 790129

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

Identification

英文名3-amino-5-methyl-1H-pyrazole-4-carbonitrile
IUPAC Name3-amino-5-methyl-1H-pyrazole-4-carbonitrile
分子结构Structure of 3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS# 5453-07-6
CAS编号 5453-07-6
EINECS NumberNo data available
MDL NumberMFCD00128276
Beilstein Registry NumberNo data available
别名3-amino-5-methyl-1H-pyrazole-4-carbonitrile
分子式C5H6N4
分子量122.128
InChIInChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9)
InChI KeyCRRHJAMDQMQGKG-UHFFFAOYSA-N
Canonical SMILESCc1c(c(n[nH]1)N)C#N
Patent Information
Patent IDTitlePublication Date
CN1087273773-cyanopyrazolopyrimidine [1,5-a] derivative as well as preparation method and application thereof2018

Physical Data

AppearanceOff white to light brown solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6400
Chemical shifts13Cdimethylsulfoxide-d6300.13
Chemical shifts1Hdimethylsulfoxide-d675.47
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS# 5453-07-6
Route of Synthesis (ROS) of 3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS# 5453-07-6
ConditionsYield
With hydrazine hydrate In ethanol; water for 1h; Cooling; Reflux;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302+H312+H332 (98.9%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (98.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (98.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量122.129
logP0.177
HBA4
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)78.49
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS#: 5453-07-6 used as basic raw materials; organic synthesis intermediates.

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