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CAS 106685-41-0 Mehtyl 6-[3-(1-adamanty)-4-methoxy phenyl]-2-naphthoate molecular structure lightbox
CAS RN: 106685-41-0

Mehtyl 6-[3-(1-adamanty)-4-methoxy phenyl]-2-naphthoate

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260226 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250226 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250710 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260615 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS106685-41-0
  • Purity/Analytical Methods: >99.0%
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106685-41-0 / methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate | Adapalene Methyl Ester | Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate

Standard CAS: 106685-41-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106685-41-0
Multi CAS
Yes
Molecular Formula
C29H30O3
Molecular Weight
426.500000
Exact Mass
426.219495
SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3
InChIKey
PGXNMQBGOVUZNC-UHFFFAOYSA-N
Synonyms
Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate Adapalene Methyl Ester Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate W05XV3TPP3

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
127.13
TPSA
35.53

LogP / Solubility

WLOGP
6.77
MLOGP
5.98
XLogP3
8
Consensus LogP
6.92
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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