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Bispyribac-Sodium
CAS: 125401-92-5 | C19H18N4NaO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125401-92-5
Molecular Formula:
C19H18N4NaO8
Molecular Mass:
453.36 g/mol
Names and Synonyms:
Bispyribac-Sodium
Benzoic acid, 2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]-, sodium salt (1:1)
Benzoic acid, 2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]-, sodium salt
KIH 2023
Bispyribac-sodium
V 10029
Nominee
Regiment
Designee
Short-keep
Nominee 400SC
Adora
Nominee KZ
Identifiers:
SMILES:
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1.[Na]
InChI:
InChI=1S/C19H18N4O8.Na/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);
Key Properties
Melting Point
235-237 °C
CAS Common Chemistry
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 | 453.36 g/mol | CAS Common Chemistry |
| 453.3630000000002 g/mol | RDKit | |
| 453.10223281599997 g/mol | RDKit | |
| Canonical SMILES | [Na].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.Na/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=OLXPCSUEHPHOLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-237 °C | CAS Common Chemistry |
| Name | Bispyribac-sodium | CAS Common Chemistry |
| Heavy Atom Count | 32 | 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 |
| LogP | 2.2029999999999994 | RDKit |
| Molar Refractivity | 109.57530000000007 | RDKit |
