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CAS 55039-89-9 2,2-DIFLUOROPENT-4-ENOIC ACID molecular structure lightbox
CAS RN: 55039-89-9

2,2-DIFLUOROPENT-4-ENOIC ACID

  • Product code: SSC-162888
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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: 5g
  • 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 55039-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

55039-89-9 / 2,2-difluoropent-4-enoic acid

Standard CAS: 55039-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55039-89-9
Multi CAS
No
Molecular Formula
C5F2H6O2
Molecular Weight
136.100000
Exact Mass
136.033586
InChI
InChI=1S/C5H6F2O2/c1-2-3-5(6,7)4(8)9/h2H,1,3H2,(H,8,9)
InChIKey
LHOKYUDUAYXFGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.4
TPSA
37.3

LogP / Solubility

WLOGP
1.28
MLOGP
1.12
XLogP3
1.6
Consensus LogP
1.33
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.6
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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