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CAS 851879-33-9 [[1-(3-FLUOROPHENYL)-1H-IMIDAZOL-2-YL]THIO]ACETIC ACID molecular structure lightbox
CAS RN: 851879-33-9

[[1-(3-FLUOROPHENYL)-1H-IMIDAZOL-2-YL]THIO]ACETIC ACID

  • Product code: SSC-193410
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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 851879-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

851879-33-9 / 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid

Standard CAS: 851879-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851879-33-9
Multi CAS
No
Molecular Formula
C11FH9N2O2S
Molecular Weight
252.270000
Exact Mass
252.036877
InChI
InChI=1S/C11H9FN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)
InChIKey
YGMHOOWRUWSDAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.88
TPSA
55.12

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

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

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