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CAS 1225532-89-7 diisopropyl 3,3-difluorocyclobutane-1,1-dicarboxylate molecular structure lightbox
CAS RN: 1225532-89-7

diisopropyl 3,3-difluorocyclobutane-1,1-dicarboxylate

  • Product code: SSC-025536
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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 1225532-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1225532-89-7 / dipropan-2-yl 3,3-difluorocyclobutane-1,1-dicarboxylate

Standard CAS: 1225532-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225532-89-7
Multi CAS
No
Molecular Formula
C12H18F2O4
Molecular Weight
264.270000
Exact Mass
264.117315
SMILES
CC(C)OC(=O)C1(CC(C1)(F)F)C(=O)OC(C)C
InChI
InChI=1S/C12H18F2O4/c1-7(2)17-9(15)11(5-12(13,14)6-11)10(16)18-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
WCVUOEKAMOJPKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
59.07
TPSA
52.6

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.8
Consensus LogP
2.38
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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