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CAS 213682-35-0 2-Naphthalenecarboxylic acid, 4,6,7-triMethoxy-8-(1-Methylethyl)-, Methyl ester molecular structure lightbox
CAS RN: 213682-35-0

2-Naphthalenecarboxylic acid, 4,6,7-triMethoxy-8-(1-Methylethyl)-, Methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS213682-35-0
  • Purity/Analytical Methods: >99.0%
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213682-35-0 / methyl 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylate

Standard CAS: 213682-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213682-35-0
Multi CAS
No
Molecular Formula
C18H22O5
Molecular Weight
318.400000
Exact Mass
318.146724
SMILES
CC(C)C1=C2C=C(C=C(C2=CC(=C1OC)OC)OC)C(=O)OC
InChI
InChI=1S/C18H22O5/c1-10(2)16-13-7-11(18(19)23-6)8-14(20-3)12(13)9-15(21-4)17(16)22-5/h7-10H,1-6H3
InChIKey
GSTMRVNEXXLECT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
89.03
TPSA
53.99

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
4.1
Consensus LogP
3.74
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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