| CAS Number | 1346599-76-5 |
| Catalog Number | AG009ELY(AGN-PC-0WH2TS) |
| Chemical Name | 6-[3-(3-Hydroxytricyclo[3.3.1.13,7]dec-1-yl)-4-methoxyphenyl]-2-naphthalenecarboxylic acid |
| IUPAC Name | 6-[3-(3-hydroxy-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid |
| InChI | InChI=1S/C28H28O4/c1-32-25-7-6-22(20-2-3-21-10-23(26(29)30)5-4-19(21)9-20)11-24(25)27-12-17-8-18(13-27)15-28(31,14-17)16-27/h2-7,9-11,17-18,31H,8,12-16H2,1H3,(H,29,30) |
| InChI Key | ZVFMDETWRVTMJF-UHFFFAOYSA-N |
| MDL Number | MFCD28964029 |
| Molecular Formula | C28H28O4 |
| Molecular Weight | 428.5195 |
| SMILES | OC12CC3(CC(CC(C1)C3)C2)C=2C=C(C=CC2OC)C=2C=C3C=CC(=CC3=CC2)C(=O)O |
| UNII | 6482CJV0PZ |
| Synonyms | Hydroxy Adapalene,
UNII-6482CJV0PZ,
1346599-76-5,
6482CJV0PZ,
Adapalene impurity B [EP],
6-(3-(3-Hydroxytricyclo(3.3.1.13,7)dec-1-yl)-4-methoxyphenyl)-2-naphthalenecarboxylic acid,
6-(3-(3-Hydroxytricyclo(3.3.1.13,7)dec-1-yl)-4-methoxyphenyl)naphthalene-2-carboxylic acid,
(+/-)-6-(3-(3-Hydroxytricyclo(3.3.1.13,7)dec-1-yl)-4-methoxyphenyl)naphthalene-2-carboxylic acid,
2-Naphthalenecarboxylic acid, 6-(3-(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)-4-methoxyphenyl)-,
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| Complexity | 719 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 428.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 428.528g/mol |
| Monoisotopic Mass | 428.199g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.1 |
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Certificate of Analysis
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