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CAS 1736-20-5 3-(2-FLUORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1736-20-5

3-(2-FLUORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-076224
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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 1736-20-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1736-20-5 / 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

Standard CAS: 1736-20-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1736-20-5
Multi CAS
No
Molecular Formula
C11H8FNO3
Molecular Weight
221.180000
Exact Mass
221.048821
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
InChIKey
ZSDKQOQGZGDHNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.59
TPSA
63.33

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.3

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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