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CAS 1260826-90-1 1-(2,5-difluorophenyl)cyclopentane-1-carboxylic acid molecular structure lightbox
CAS RN: 1260826-90-1

1-(2,5-difluorophenyl)cyclopentane-1-carboxylic acid

  • Product code: SSC-032174
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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 1260826-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1260826-90-1 / 1-(2,5-difluorophenyl)cyclopentane-1-carboxylic acid

Standard CAS: 1260826-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260826-90-1
Multi CAS
No
Molecular Formula
C12H12F2O2
Molecular Weight
226.220000
Exact Mass
226.080536
SMILES
C1CCC(C1)(C2=C(C=CC(=C2)F)F)C(=O)O
InChI
InChI=1S/C12H12F2O2/c13-8-3-4-10(14)9(7-8)12(11(15)16)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKey
ARSUDDLYOOYHRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.14
TPSA
37.3

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-2.07

Drug-likeness / Medicinal Chemistry

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

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