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CAS 1204298-47-4 6-(trifluoromethyl)-2,1-benzisoxazole-3-carboxylic acid molecular structure lightbox
CAS RN: 1204298-47-4

6-(trifluoromethyl)-2,1-benzisoxazole-3-carboxylic acid

  • Product code: SSC-021409
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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 1204298-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1204298-47-4 / 6-(trifluoromethyl)-2,1-benzoxazole-3-carboxylic acid

6-(trifluoromethyl)-2,1-benzoxazole-3-carboxylic acid | 6-(trifluoromethyl)-2,1-benzisoxazole-3-carboxylic acid | 6-(Trifluoromethyl)benzo[c]isoxazole-3-carboxylic Acid

Standard CAS: 1204298-47-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204298-47-4
Multi CAS
No
Molecular Formula
C9H4F3NO3
Molecular Weight
231.130000
Exact Mass
231.014327
SMILES
C1=CC2=C(ON=C2C=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H4F3NO3/c10-9(11,12)4-1-2-5-6(3-4)13-16-7(5)8(14)15/h1-3H,(H,14,15)
InChIKey
WILVLFLFYQJSBL-UHFFFAOYSA-N
Synonyms
6-(trifluoromethyl)-2,1-benzoxazole-3-carboxylic acid 6-(trifluoromethyl)-2,1-benzisoxazole-3-carboxylic acid 6-(Trifluoromethyl)benzo[c]isoxazole-3-carboxylic Acid DTXSID601203207 MFCD16653369

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.97
TPSA
63.33

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.32

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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