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CAS 872046-08-7 (2,6-Difluoro-phenyl)-acetic acid methyl ester molecular structure lightbox
CAS RN: 872046-08-7

(2,6-Difluoro-phenyl)-acetic acid methyl ester

  • Product code: SSC-196912
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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 872046-08-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

872046-08-7 / methyl 2-(2,6-difluorophenyl)acetate

Standard CAS: 872046-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
872046-08-7
Multi CAS
No
Molecular Formula
C9F2H8O2
Molecular Weight
186.150000
Exact Mass
186.049236
InChI
InChI=1S/C9H8F2O2/c1-13-9(12)5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
InChIKey
NLLWDHPDRSLBNB-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
2
Molar refractivity
42.08
TPSA
26.3

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.8
Consensus LogP
1.65
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.66

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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