4-Dimethylaminopyridine CAS#: 1122-58-3; 凯望编码 (ChemWhat Code): 8209

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

Identification

英文名4-Dimethylaminopyridine
IUPAC NameN,N-dimethylpyridin-4-amine
分子结构Structure of 4-Dimethylaminopyridine CAS 1122-58-3
CAS编号 1122-58-3
EINECS Number214-353-5
MDL NumberMFCD00006418
Beilstein Registry Number110354
别名dmap4-dimethylaminopyridin
分子式C7H10N2
分子量122.17
InChIInChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
InChI KeyVHYFNPMBLIVWCW-UHFFFAOYSA-N
Canonical SMILESCN(C)c1ccncc1
Patent Information
Patent IDTitlePublication Date
WO2022/6427MANUFACTURING PROCESS FOR 3,5-DICHLOROPICOLINONITRILE FOR SYNTHESIS OF VADADUSTAT2022
US2020/62752NOVEL PYRIDONE CARBOXYLIC ACID DERIVATIVE OR SALT THEREOF2020
CN111217726Paeonol ester derivative, and preparation method and application thereof2020

Physical Data

AppearanceWhite Solid
SolubilityACN:H2O (8:2)
Flash Point124 °C
Melting Point, °C Solvent (Melting Point)
108 – 110
117.64
109 – 111
113.934ethanol
Boiling Point, °CPressure (Boiling Point), Torr
190150
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)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Spectrum1H
Chemical shifts1Hdimethylsulfoxide-d6
Chemical shifts1Hdichloromethane-d225300.1
Chemical shifts, Spectrum1Hwater-d226.84400
Chemical shifts, Spectrum13Cchloroform-d1151
4-Dimethylaminopyridine CAS#: 1122-58-3 HNMR
4-Dimethylaminopyridine CAS#: 1122-58-3 CNMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bands, Spectrumpotassium bromide
ATR (attenuated total reflectance), Intensity of IR bands, Bands25
Bandspotassium bromide
Intensity of IR bands, ATR (attenuated total reflectance), Bands, Spectrum
Intensity of IR bands, Bands, Spectrumpotassium bromide
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum
spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
high resolution mass spectrometry (HRMS), spectrum
liquid chromatography mass spectrometry (LCMS), spectrum
CI (Chemical ionization), Spectrum
4-Dimethylaminopyridine CAS#: 1122-58-3 MS
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
acetonitrile25620310
Spectrumaq. buffer
Spectrumwater monomer
SpectrumN,N-dimethyl-formamide
Reflection spectrum, Spectrum
Spectrumdichloromethane258
4-Dimethylaminopyridine CAS#: 1122-58-3 UV

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4-Dimethylaminopyridine CAS 1122-58-3
Route of Synthesis (ROS) of 4-Dimethylaminopyridine CAS 1122-58-3
ConditionsYield
Stage #1: pyridine-4-carbonitrile With hydrogenchloride; acrylic acid at 90℃; for 1.5h; Inert atmosphere;
Stage #2: dimethyl amine at 70℃; for 2.5h; Inert atmosphere;
Stage #3: With sodium hydroxide at 70 – 90℃; for 3.5h; Temperature; Reagent/catalyst; Inert atmosphere;		99.4%
Stage #1: pyridine-4-carbonitrile With hydrogenchloride; acrylic acid In water at 70℃; for 4h; Inert atmosphere;
Stage #2: dimethyl amine In water at 50℃; for 3h; Temperature; Inert atmosphere;		99%
Stage #1: pyridine-4-carbonitrile With hydrogenchloride; hydroquinone; acrylic acid In water at 90℃; for 6h;
Stage #2: dimethyl amine In water for 3h; Temperature; Reflux;		98.6%

Safety and Hazards

Pictogram(s)corrosionskullexclamation-markhealth-hazardenvironment
SignalDanger
GHS Hazard StatementsH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H310 (76.41%): Fatal in contact with skin [Danger Acute toxicity, dermal]
H314 (26.98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (67.37%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (44.75%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (41.03%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (47.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H335 (31.99%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H370 (32.47%): Causes damage to organs [Danger Specific target organ toxicity, single exposure]
H411 (47.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]V
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量122.17
logP122.17
HBA2
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)122.17
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
Catalyst for chemically recycling polyethylene terephthalate (PET)
Catalyst for selective epoxidation of epothilone derivatives
base catalyst reagentC
Trauma

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