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CAS 1780909-55-8 3-(1,1-difluoroethyl)oxetane-3-carboxylic acid molecular structure lightbox
CAS RN: 1780909-55-8

3-(1,1-difluoroethyl)oxetane-3-carboxylic acid

  • Product code: SSC-078238
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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: ≥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 1780909-55-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1780909-55-8 / 3-(1,1-difluoroethyl)oxetane-3-carboxylic acid

Standard CAS: 1780909-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780909-55-8
Multi CAS
No
Molecular Formula
C6H8F2O3
Molecular Weight
166.120000
Exact Mass
166.044150
SMILES
CC(C1(COC1)C(=O)O)(F)F
InChI
InChI=1S/C6H8F2O3/c1-5(7,8)6(4(9)10)2-11-3-6/h2-3H2,1H3,(H,9,10)
InChIKey
UDBAWMACWWGZTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.51
TPSA
46.53

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.2
Consensus LogP
0.53
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.21

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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