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CAS 953-69-5 4-Phenylbicyclo[2.2.2]octane-1-carboxylic acid molecular structure lightbox
CAS RN: 953-69-5

4-Phenylbicyclo[2.2.2]octane-1-carboxylic acid

  • Product code: SSC-210631
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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 953-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

953-69-5 / 4-phenylbicyclo[2.2.2]octane-1-carboxylic acid

Standard CAS: 953-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
953-69-5
Multi CAS
No
Molecular Formula
C15H18O2
Molecular Weight
230.300000
Exact Mass
230.130680
InChI
InChI=1S/C15H18O2/c16-13(17)15-9-6-14(7-10-15,8-11-15)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
InChIKey
SQHNZAVLCQLHKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.89
TPSA
37.3

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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