Basic information
- CAS
71145-03-4- Standard SMILES
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F- InChIKey
ZFLWDHHVRRZMEI-UHFFFAOYSA-N- Molecular formula
- C16H15F3N2O4
- Average molar mass
- 356.3 g/mol
- Monoisotopic mass
- 356.09839145
Overview
Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a methyl ester, a C-nitro compound, a dihydropyridine and a member of (trifluoromethyl)benzenes.
Names & identifiers
- Preferred name
- Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-3-pyridinecarboxylate
- IUPAC
- methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
- English name
- (+/-)-BAY K 8644
- Molecular formula
- C16H15F3N2O4
- Molecular weight
- 356.3
Names & synonyms
71145-03-4BAY-K-8644BayK86443-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-, methyl esterDTXSID301017346Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylateBK8644BayR5417Bay R5417Bay-K8644Bay R 5417R5417, Bay
Show more names
SQ-28873(±)-BAY-K-8644(RS)-BAY K 8644BAY K-8644 (+/-)(±)-Bay K 8644,98%BAYK 8644 (racemate)BAYK 8644BAYK-8644(+/-)-BAY K8644 CALCIUM SLOW CHANNEL
Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-3-pyridinecarboxylateBK 8644BK-8644RefChem:388751CHEBI:34555DTXCID80834183Bay K 8644(+/-)-BAY K 8644
Database identifiers
- CAS
71145-03-4、98791-67-4
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 634
Experimental & physicochemical properties
LogP2.46
Physicochemical properties
- Melting point
- 166 °C · 166 °C
- Boiling point
- 429.2 · 429.2±45.0 °C(Predicted)
- Density
- 1.3548 · 1.3548 (estimate)
- RTECS
- 5655000 · US5655000
- storage temp.
- 2 · 2-8°C
- solubility
- 184 mg/mL · DMSO: 184 mg/mL
- pka
- -3.43 · -3.43±0.70(Predicted)
- form
- Yellow solid.
- color
- Yellow
- Water Solubility
- 20 mg/ml · Soluble in DMSO at 20mg/ml. Also soluble in methanol or ethanol at 60mg/ml. Insoluble in water
- Stability
- Stable. Incompatible with strong oxidizing agents.
- 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
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that increase calcium influx into calcium channels of excitable tissues. This causes vasoconstriction in VASCULAR SMOOTH MUSCLE and/or CARDIAC MUSCLE cells as well as stimulation of insulin release from pancreatic islets. Therefore, tissue-selective calcium agonists have the potential to combat cardiac failure and endocrinological disorders. They have been used primarily in experimental studies in cell and tissue culture.
Applications
DescriptionBAY K8644 (71145-03-4) is an L-type Ca2+-channel activator with positive inotropic and vasoconstrictive effects.
UsesAn active L-type, voltage-gated calcium channel agonist
Suppliers75 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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