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CAS 2876-51-9 Naphthalene, 1-octyl- molecular structure lightbox
CAS RN: 2876-51-9

Naphthalene, 1-octyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2876-51-9
  • Purity/Analytical Methods: >99.0%
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2876-51-9 / 1-octylnaphthalene

Standard CAS: 2876-51-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2876-51-9
Multi CAS
No
Molecular Formula
C18H24
Molecular Weight
240.400000
Exact Mass
240.187801
InChI
InChI=1S/C18H24/c1-2-3-4-5-6-7-11-16-13-10-14-17-12-8-9-15-18(16)17/h8-10,12-15H,2-7,11H2,1H3
InChIKey
MZOGBVZHJWAQSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
7
Molar refractivity
81.03
TPSA
0.0000

LogP / Solubility

WLOGP
5.74
MLOGP
5.06
XLogP3
7.6
Consensus LogP
6.13
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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