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Molecule
Pamoic Acid
CAS: 130-85-8 · C23H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-85-8
- Molecular Formula
- C23H16O6
- Molecular Mass
- 388.38 g/mol
Identifiers
CAS Registry Number
130-85-8
SMILES
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChI Key
WLJNZVDCPSBLRP-UHFFFAOYSA-N
InChI
InChI=1S/C23H16O6/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
- Pamoic Acid Synonym
- NSC 30188 Synonym
- NSC 40132 Synonym
- KG 122 Synonym
- 4,4′-Methylenebis(3-hydroxy-2-naphthalenecarboxylic acid) Synonym
- 4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid Synonym
- 2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy- Synonym
- 2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy- Synonym
- 4,4′-Methylenebis[3-hydroxy-2-naphthalenecarboxylic acid] Synonym
- 2,2′-Dihydroxy-1,1′-dinaphthylmethane-3,3′-dicarboxylic acid Synonym
- Embonic acid Synonym
- Pamoic acid Synonym
- Bis(2-hydroxy-3-carboxy-1-naphthyl)methane Synonym
- 4,4′-Methylenebis[3-hydroxy-2-naphthoic acid] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.38 g/mol | CAS Common Chemistry |
| 388.37500000000006 g/mol | RDKit | |
| 388.375 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pamoic_acid | CAS Common Chemistry |
| Canonical SMILES | 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/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=WLJNZVDCPSBLRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 315 °C | CAS Common Chemistry |
| Name | Pamoic acid | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 4.391400000000003 | RDKit |
| 4.3914 | RDKit | |
| Molar Refractivity | 107.95020000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0435 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 388.09468823199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 388.38 g/mol. Edit any field — others recompute live.
