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CAS 4453-90-1 1,4-Dihydro-1,4-methanonaphthalene molecular structure lightbox
CAS RN: 4453-90-1

1,4-Dihydro-1,4-methanonaphthalene

  • Product code: SSC-152557
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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: ＞97%
  • 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 4453-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

4453-90-1 / tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

Standard CAS: 4453-90-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4453-90-1
Multi CAS
Yes
Molecular Formula
C11H10
Molecular Weight
142.200000
Exact Mass
142.078250
InChI
InChI=1S/C11H10/c1-2-4-11-9-6-5-8(7-9)10(11)3-1/h1-6,8-9H,7H2
InChIKey
IEGYXSAHRKJELM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.27
Molar refractivity
45.68
TPSA
0.0000

LogP / Solubility

WLOGP
2.83
MLOGP
2.48
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58

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
4.5

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