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71145-03-4 molecular structure
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methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

ChemBase ID: 102941
Molecular Formular: C16H15F3N2O4
Molecular Mass: 356.2965096
Monoisotopic Mass: 356.09839163
SMILES and InChIs

SMILES:
COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
Canonical SMILES:
COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
InChI:
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
InChIKey:
ZFLWDHHVRRZMEI-UHFFFAOYSA-N

Cite this record

CBID:102941 http://www.chembase.cn/molecule-102941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
IUPAC Traditional name
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Synonyms
R-(+)-1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic acid methyl ester
R(+)-BAY K 8644
Bay K8644
1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)-phenyl]-3-pyridine-carboxylic acid methyl ester
(±)-BAY K 8644
1,4-Dihydro-2,6-dimethyl-5-nitro-4-(2-[trifluoromethyl]phenyl)pyridine-3-carboxylic acid methyl ester
(±)-Bay K8644
CAS Number
71145-03-4
98791-67-4
MDL Number
MFCD00036697
PubChem SID
162091314
24277825
PubChem CID
2303
CHEMBL
513599
Chemspider ID
2213
Wikipedia Title
Bay_K8644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1980774  LogD (pH = 7.4) 2.1980891 
Log P 2.1980894  Molar Refractivity 86.341 cm3
Polarizability 30.755142 Å3 Polar Surface Area 84.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: 184 mg/mL; methanol and ethanol: 63 mg/mL expand Show data source
DMSO: soluble20 mg/mL expand Show data source
H2O: insoluble expand Show data source
Insoluble in water expand Show data source
methanol and ethanol: soluble63 mg/mL expand Show data source
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
R36/38 expand Show data source
Safety Statements
26-36 expand Show data source
S26 S36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
rat ... Cacna1c(24239) expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C16H15F3N2O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02119139 external link
Purity: 98%
This voltage sensitive channel activator exerts positive inotropic, vasoconstrictive, and chronotropic activity in a concentration range from 10-9 to 10-7 M.
Sigma Aldrich - B112 external link
Biochem/physiol Actions
Increases influx of Ca2+ specifically at voltage-gated calcium channels.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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