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CAS 875-94-5 4-Carboxylbenzocyclobutene molecular structure lightbox
CAS RN: 875-94-5

4-Carboxylbenzocyclobutene

  • Product code: SSC-197567
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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 875-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

875-94-5 / bicyclo[4.2.0]octa-1(6),2,4-triene-3-carboxylic acid

Standard CAS: 875-94-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
875-94-5
Multi CAS
Yes
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
InChI
InChI=1S/C9H8O2/c10-9(11)8-4-2-6-1-3-7(6)5-8/h2,4-5H,1,3H2,(H,10,11)
InChIKey
LOOOVFMUCRDVNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.81
TPSA
37.3

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1
Consensus LogP
1.26
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.57

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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