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Molecule
Adapalene
CAS: 106685-40-9 · C28H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106685-40-9
- Molecular Formula
- C28H28O3
- Molecular Mass
- 412.53 g/mol
Identifiers
CAS Registry Number
106685-40-9
SMILES
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChI Key
LZCDAPDGXCYOEH-UHFFFAOYSA-N
InChI
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
Names and Synonyms
- Adapalene Synonym
- 2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- Synonym
- 6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic acid Synonym
- CD 271 Synonym
- Adapalene Synonym
- Differin Synonym
- 6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylic acid Synonym
- Differin Gel Synonym
- 6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoic acid Synonym
- CD 271 (pharmaceutical) Synonym
- Aclene Gel Synonym
- Aclene Synonym
- 6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.53 g/mol | CAS Common Chemistry |
| 412.5290000000003 g/mol | RDKit | |
| 412.529 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC2=CC(=CC=C2C1)C=3C=CC(OC)=C(C3)C45CC6CC(CC(C6)C4)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=LZCDAPDGXCYOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320-322 °C @ Solvent: Tetrahydrofuran | CAS Common Chemistry |
| Name | Adapalene | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 6.681400000000005 | RDKit |
| 6.6814 | RDKit | |
| Molar Refractivity | 122.74530000000007 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3929 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 412.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 412.53 g/mol. Edit any field — others recompute live.
