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2-Fluoro-5-(4-Oxo-3,4-Dihydrophthalazin-1-Ylmethyl)Benzoic Acid
CAS: 763114-26-7 | C16H11FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
763114-26-7
Molecular Formula:
C16H11FN2O3
Molecular Mass:
298.27 g/mol
Names and Synonyms:
2-Fluoro-5-(4-Oxo-3,4-Dihydrophthalazin-1-Ylmethyl)Benzoic Acid
Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-
5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoic acid
2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid
2-Fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(Cc2nnc(O)c3ccccc23)ccc1F
InChI:
InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 298.27 g/mol | CAS Common Chemistry |
| 298.273 g/mol | RDKit | |
| 298.07537043200006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1F)CC2=NNC(=O)C=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=PAXLJNGPFJEKQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.31 Ų | RDKit |
| LogP | 2.7635000000000014 | RDKit |
| Molar Refractivity | 77.36810000000003 | RDKit |
