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CAS 1436389-32-0 2,2-Difluoro-2-mesitylacetic Acid molecular structure lightbox
CAS RN: 1436389-32-0

2,2-Difluoro-2-mesitylacetic Acid

  • Product code: SSC-055015
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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 1436389-32-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1436389-32-0 / 2,2-difluoro-2-(2,4,6-trimethylphenyl)acetic acid

Standard CAS: 1436389-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1436389-32-0
Multi CAS
No
Molecular Formula
C11H12F2O2
Molecular Weight
214.210000
Exact Mass
214.080536
SMILES
CC1=CC(=C(C(=C1)C)C(C(=O)O)(F)F)C
InChI
InChI=1S/C11H12F2O2/c1-6-4-7(2)9(8(3)5-6)11(12,13)10(14)15/h4-5H,1-3H3,(H,14,15)
InChIKey
DMDVMNWJSQKUQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.18
TPSA
37.3

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
3.2
Consensus LogP
2.82
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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