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CAS 1261358-84-2 2-(4-cyanophenyl)-2,2-difluoroacetic acid molecular structure lightbox
CAS RN: 1261358-84-2

2-(4-cyanophenyl)-2,2-difluoroacetic acid

  • Product code: SSC-032454
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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, 1g, 5g
  • 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 1261358-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1261358-84-2 / 2-(4-cyanophenyl)-2,2-difluoroacetic acid

Standard CAS: 1261358-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261358-84-2
Multi CAS
No
Molecular Formula
C9H5F2NO2
Molecular Weight
197.140000
Exact Mass
197.028835
SMILES
C1=CC(=CC=C1C#N)C(C(=O)O)(F)F
InChI
InChI=1S/C9H5F2NO2/c10-9(11,8(13)14)7-3-1-6(5-12)2-4-7/h1-4H,(H,13,14)
InChIKey
YNJRLINCQPOYJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.69
TPSA
61.09

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.69

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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