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CAS 1392803-31-4 methyl 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylate molecular structure lightbox
CAS RN: 1392803-31-4

methyl 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-049717
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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 1392803-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1392803-31-4 / methyl 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylate

Standard CAS: 1392803-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392803-31-4
Multi CAS
No
Molecular Formula
C7H9F3O3
Molecular Weight
198.140000
Exact Mass
198.050379
SMILES
COC(=O)C1CC(C1)(C(F)(F)F)O
InChI
InChI=1S/C7H9F3O3/c1-13-5(11)4-2-6(12,3-4)7(8,9)10/h4,12H,2-3H2,1H3
InChIKey
MHVAMXOAFNRYMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.74
TPSA
46.53

LogP / Solubility

WLOGP
0.86
MLOGP
0.76
XLogP3
0.9
Consensus LogP
0.84
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.32

Drug-likeness / Medicinal Chemistry

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

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