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CAS 227607-43-4 Cyclobutanecarboxylic acid, 3,3-difluoro-1-methyl- (9CI) molecular structure lightbox
CAS RN: 227607-43-4

Cyclobutanecarboxylic acid, 3,3-difluoro-1-methyl- (9CI)

  • Product code: SSC-110895
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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: 0.1g, 0.25g, 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 227607-43-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

227607-43-4 / 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid

Standard CAS: 227607-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227607-43-4
Multi CAS
No
Molecular Formula
C6H8F2O2
Molecular Weight
150.120000
Exact Mass
150.049236
SMILES
CC1(CC(C1)(F)F)C(=O)O
InChI
InChI=1S/C6H8F2O2/c1-5(4(9)10)2-6(7,8)3-5/h2-3H2,1H3,(H,9,10)
InChIKey
IBUYIDRQPFGVIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.92
TPSA
37.3

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.3
Consensus LogP
1.38
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.57

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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