Barnidipine CAS#: 104713-75-9; 凯望编码 (ChemWhat Code): 137478

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

Identification

英文名Barnidipine
IUPAC Name5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
分子结构
CAS编号 104713-75-9
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
别名barnidipinemepirodipine
分子式C27H29N3O6
分子量491.544
InChIInChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1
InChI KeyVXMOONUMYLCFJD-DHLKQENFSA-N
Canonical SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc(N+[O-])c1
Patent Information
Patent IDTitlePublication Date
EP27033981,4-DIHYDROPYRIDINE -3,5-DICARBOXYLATE DERIVATIVES, PREPARATION METHODS AND USES THEREOF2014
US2007/293552ANTIHYPERTENSIVE THERAPY METHOD2007
US2008/139593METHOD FOR TREATING A PULMONARY HYPERTENSION CONDITION2008

Physical Data

AppearanceYellow powder
SolubilitySoluble in dimethyl sulfoxide
Boiling point614.5±55.0 °C(Predicted)
Melting Point, °C Solvent (Melting Point)
137 – 139ethanol

Spectra

Description (Mass Spectrometry)
GCMS (Gas chromatography mass spectrometry), Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrummethanol356

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Barnidipine CAS# 104713-75-9
Route of Synthesis (ROS) of Barnidipine CAS#: 104713-75-9
ConditionsYield
Stage #1: barnidipine With hydrogenchloride In water
Stage #2: In water at 20℃; for 6h;		74.6%
In ethanol at 20℃; for 1.66667h; Daylight;

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量491.544
logP5.053
HBA6
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)113.69
Rotatable Bond (RotB)9
Matching Veber Rules2
Use Pattern
Pharmaceuticals
mast cell stabilizer
treating heart failure with preserved ejection fraction (HFPEF)
Alzheimer’s disease
age-related changes in the liver microcirculation

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