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Bay K8644
CAS: 71145-03-4 | C16H15F3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71145-03-4
Molecular Formula:
C16H15F3N2O4
Molecular Mass:
356.30 g/mol
Names and Synonyms:
Bay K8644
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester
Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylate
BAY-k 8644
SQ 28873
BK 8644
(±)-Bay K 8644
2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phenyl)-1,4-dihydro-pyridine-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.30 g/mol | CAS Common Chemistry |
| 356.3 g/mol | RDKit | |
| 356.09839162000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bay_K8644 | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(N(=O)=O)C1C=2C=CC=CC2C(F)(F)F)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFLWDHHVRRZMEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylate | CAS Common Chemistry |
| Bay K8644 | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.47 Ų | RDKit |
| LogP | 3.347400000000002 | RDKit |
| Molar Refractivity | 81.73110000000003 | RDKit |
