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Molecule
Bispyribac
CAS: 125401-75-4 · C19H18N4O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125401-75-4
- Molecular Formula
- C19H18N4O8
- Molecular Mass
- 430.37 g/mol
Identifiers
CAS Registry Number
125401-75-4
SMILES
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1
InChI Key
RYVIXQCRCQLFCM-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)
Names and Synonyms
- Bispyribac Common Name
- Benzoic acid, 2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]- Synonym
- 2,6-Bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzoic acid Synonym
- Bispyribac Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.37 g/mol | CAS Common Chemistry |
| 430.3730000000002 g/mol | RDKit | |
| 430.373 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(OC=2N=C(OC)C=C(N2)OC)=CC=CC1OC=3N=C(OC)C=C(N3)OC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=RYVIXQCRCQLFCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | Bispyribac | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.24 Ų | RDKit |
| 142.12 Ų | chempirical lib | |
| LogP | 2.5838 | RDKit |
| Molar Refractivity | 103.82130000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 430.11246353599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 430.37 g/mol. Edit any field — others recompute live.
