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CAS 1249568-55-5 1-(3,5-Difluorophenyl)-cyclobutanecarboxylic acid molecular structure lightbox
CAS RN: 1249568-55-5

1-(3,5-Difluorophenyl)-cyclobutanecarboxylic acid

  • Product code: SSC-029342
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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 1249568-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1249568-55-5 / 1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid

Standard CAS: 1249568-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1249568-55-5
Multi CAS
No
Molecular Formula
C11H10F2O2
Molecular Weight
212.190000
Exact Mass
212.064886
SMILES
C1CC(C1)(C2=CC(=CC(=C2)F)F)C(=O)O
InChI
InChI=1S/C11H10F2O2/c12-8-4-7(5-9(13)6-8)11(10(14)15)2-1-3-11/h4-6H,1-3H2,(H,14,15)
InChIKey
CPMKQTLHCVUBED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.52
TPSA
37.3

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.26

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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