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CAS 1225532-90-0 3,3-Difluorocyclobutane-1,1-dicarboxylic 1-isopropyl ester molecular structure lightbox
CAS RN: 1225532-90-0

3,3-Difluorocyclobutane-1,1-dicarboxylic 1-isopropyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251220 100mg / 250mg / 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-025537
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1225532-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

1225532-90-0 / 3,3-difluoro-1-propan-2-yloxycarbonylcyclobutane-1-carboxylic acid

Standard CAS: 1225532-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225532-90-0
Multi CAS
No
Molecular Formula
C9H12F2O4
Molecular Weight
222.190000
Exact Mass
222.070365
SMILES
CC(C)OC(=O)C1(CC(C1)(F)F)C(=O)O
InChI
InChI=1S/C9H12F2O4/c1-5(2)15-7(14)8(6(12)13)3-9(10,11)4-8/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
WHOOVGTWUYASMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.48
TPSA
63.6

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.05

Drug-likeness / Medicinal Chemistry

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

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