Adapalene

C₂₈H₂₈O₃CAS 106685-40-9412.53 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₂₈H₂₈O₃
Molar mass: 412.53 g/mol
Exact mass: 412.2038 Da
Melting point: 320–322 °C
logP: 6.68Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed18.2% of notifiers
H315 Causes skin irritation72.7% of notifiers
H317 May cause an allergic skin reaction54.5% of notifiers
H319 Causes serious eye irritation72.7% of notifiers
H335 May cause respiratory irritation18.2% of notifiers
H361 Suspected of damaging fertility or the unborn child81.8% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

106685-40-9

SMILES

COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2

InChIKey

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-
6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic acid
CD 271
Differin
6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylic acid
Differin gel
6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoic acid
CD 271 (pharmaceutical)
Aclene gel
Aclene
6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid

Work with Adapalene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Adapalene methyl ester106685-41-074 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-553 % similar 3′,4′-Dimethoxy[1,1′-biphenyl]-4-carboxylic acid122294-10-450 % similar 2-(1-Adamantyl)-4-bromoanisole104224-63-748 % similar 6-Methoxy-2-naphthoic acid2471-70-748 % similar Veratric acid93-07-248 % similar 3-Methoxy-4-(trifluoromethyl)benzoic acid276861-63-347 % similar 3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxylic acid676348-31-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook