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Pamoic Acid
CAS: 130-85-8 | C23H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130-85-8
Molecular Formula:
C23H16O6
Molecular Mass:
388.38 g/mol
Names and Synonyms:
Pamoic Acid
NSC 30188
NSC 40132
KG 122
4,4′-Methylenebis(3-hydroxy-2-naphthalenecarboxylic acid)
4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
2-Naphthalenecarboxylic acid, 4,4′-methylenebis[3-hydroxy-
2-Naphthoic acid, 4,4′-methylenebis[3-hydroxy-
4,4′-Methylenebis[3-hydroxy-2-naphthalenecarboxylic acid]
2,2′-Dihydroxy-1,1′-dinaphthylmethane-3,3′-dicarboxylic acid
Embonic acid
Pamoic acid
Bis(2-hydroxy-3-carboxy-1-naphthyl)methane
4,4′-Methylenebis[3-hydroxy-2-naphthoic acid]
Identifiers:
SMILES:
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
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)
Key Properties
Melting Point
315 °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 |
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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 | 388.38 g/mol | CAS Common Chemistry |
| 388.37500000000006 g/mol | RDKit | |
| 388.09468823199995 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 |
| Molar Refractivity | 107.95020000000002 | RDKit |
