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CAS 1784979-78-7 5,5-DIFLUOROOCTAHYDROPENTALENE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1784979-78-7

5,5-DIFLUOROOCTAHYDROPENTALENE-2-CARBOXYLIC ACID

  • Product code: SSC-079288
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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: 0.25g
  • 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 1784979-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

1784979-78-7 / 5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

Standard CAS: 1784979-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1784979-78-7
Multi CAS
No
Molecular Formula
C9H12F2O2
Molecular Weight
190.190000
Exact Mass
190.080536
SMILES
C1C(CC2C1CC(C2)(F)F)C(=O)O
InChI
InChI=1S/C9H12F2O2/c10-9(11)3-6-1-5(8(12)13)2-7(6)4-9/h5-7H,1-4H2,(H,12,13)
InChIKey
IGXNQYGTWBASGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.52
TPSA
37.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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