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Molecule
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
Identifiers
CAS Registry Number
71145-03-4
SMILES
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChI Key
ZFLWDHHVRRZMEI-UHFFFAOYSA-N
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
Names and Synonyms
- Bay K8644 Synonym
- 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester Synonym
- Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylate Synonym
- BAY-k 8644 Synonym
- SQ 28873 Synonym
- BK 8644 Synonym
- (±)-Bay K 8644 Synonym
- 2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phenyl)-1,4-dihydro-pyridine-3-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.30 g/mol | CAS Common Chemistry |
| 356.3 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 |
| 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 |
| 76.63 Ų | chempirical lib | |
| LogP | 3.347400000000002 | RDKit |
| 3.3474 | RDKit | |
| Molar Refractivity | 81.73110000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 356.09839162000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 356.30 g/mol. Edit any field — others recompute live.
