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CAS 261943-97-9 2,6-DIFLUORO-3-METHYLPHENYLACETIC ACID molecular structure lightbox
CAS RN: 261943-97-9

2,6-DIFLUORO-3-METHYLPHENYLACETIC ACID

  • Product code: SSC-123297
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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 261943-97-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

261943-97-9 / 2-(2,6-difluoro-3-methylphenyl)acetic acid

Standard CAS: 261943-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261943-97-9
Multi CAS
No
Molecular Formula
C9H8F2O2
Molecular Weight
186.150000
Exact Mass
186.049236
SMILES
CC1=C(C(=C(C=C1)F)CC(=O)O)F
InChI
InChI=1S/C9H8F2O2/c1-5-2-3-7(10)6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
XMNMLOQKAUVILT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.43
TPSA
37.3

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.51

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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