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Molecule
Disodium Pamoate
CAS: 6640-22-8 · C23H16Na2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6640-22-8
- Molecular Formula
- C23H16Na2O6
- Molecular Mass
- 434.36 g/mol
Identifiers
CAS Registry Number
6640-22-8
SMILES
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[Na].[Na]
InChI Key
PSLTUZWWUNNHNH-UHFFFAOYSA-N
InChI
InChI=1S/C23H16O6.2Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);;
Names and Synonyms
- Disodium Pamoate Synonym
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, sodium salt (1:2) Synonym
- 2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy-, disodium salt Synonym
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-, disodium salt Synonym
- Disodium pamoate Synonym
- Sodium pamoate Synonym
- Disodium 1,1′-methylenebis(2-hydroxy-3-naphthoate) Synonym
- Pamoic acid disodium salt Synonym
- Disodium embonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.36 g/mol | CAS Common Chemistry |
| 434.3550000000001 g/mol | RDKit | |
| 434.355 g/mol | RDKit | |
| 436.371 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=2C=CC=CC2C(=C1O)CC3=C(O)C(=CC=4C=CC=CC43)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H16O6.2Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);; | CAS Common Chemistry |
| InChI Key | InChIKey=PSLTUZWWUNNHNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium pamoate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | 3.6298000000000026 | RDKit |
| 3.6298 | RDKit | |
| Molar Refractivity | 119.45820000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0435 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 434.074226792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 434.36 g/mol. Edit any field — others recompute live.
