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106685-70-5 molecular structure
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3-(2-hydroxy-2-methylpropyl) 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 171096
Molecular Formular: C20H24N2O7
Molecular Mass: 404.41376
Monoisotopic Mass: 404.15835112
SMILES and InChIs

SMILES:
C1(=C(NC(=C(C1c1c(cccc1)[N+](=O)[O-])C(=O)OCC(O)(C)C)C)C)C(=O)OC
Canonical SMILES:
COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(O)(C)C)C
InChI:
InChI=1S/C20H24N2O7/c1-11-15(18(23)28-5)17(13-8-6-7-9-14(13)22(26)27)16(12(2)21-11)19(24)29-10-20(3,4)25/h6-9,17,21,25H,10H2,1-5H3
InChIKey:
MOZPKZYMNVFLSU-UHFFFAOYSA-N

Cite this record

CBID:171096 http://www.chembase.cn/molecule-171096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-hydroxy-2-methylpropyl) 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
3-(2-hydroxy-2-methylpropyl) 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic Acid 3-(2-hydroxy-2-methylpropyl) Ester 5-Methyl Ester
4-Hydroxy Nisoldipine
CAS Number
106685-70-5
PubChem SID
164227006
PubChem CID
184690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H950800 external link Add to cart
PubChem 184690 external link
Data Source Data ID Price
TRC
H950800 external link Add to cart Please log in.
Data Source Data ID
PubChem 184690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.5870075  H Acceptors
H Donor LogD (pH = 5.5) 1.6051257 
LogD (pH = 7.4) 1.8190047  Log P 1.822544 
Molar Refractivity 107.514 cm3 Polarizability 40.1344 Å3
Polar Surface Area 130.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
50-52°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H950800 external link
A metabolite of Nisoldipine

REFERENCES

REFERENCES

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PATENTS

PATENTS

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