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CAS 2876-35-9 2-tert-butylnaphthalene molecular structure lightbox
CAS RN: 2876-35-9

2-tert-butylnaphthalene

  • Product code: SSC-130447
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2876-35-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2876-35-9 / 2-tert-butylnaphthalene

Standard CAS: 2876-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2876-35-9
Multi CAS
No
Molecular Formula
C14H16
Molecular Weight
184.280000
Exact Mass
184.125201
SMILES
CC(C)(C)C1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C14H16/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3
InChIKey
MCEORGGPAKTORV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
Molar refractivity
62.65
TPSA
0.0000

LogP / Solubility

WLOGP
4.14
MLOGP
3.64
XLogP3
5.2
Consensus LogP
4.33
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

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

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