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CAS 268734-41-4 1,2-Benzisoxazol-3-amine,4,6-difluoro-(9CI) molecular structure lightbox
CAS RN: 268734-41-4

1,2-Benzisoxazol-3-amine,4,6-difluoro-(9CI)

  • Product code: SSC-125245
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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 268734-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

268734-41-4 / 4,6-difluoro-1,2-benzoxazol-3-amine

Standard CAS: 268734-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
268734-41-4
Multi CAS
No
Molecular Formula
C7H4F2N2O
Molecular Weight
170.120000
Exact Mass
170.029169
SMILES
C1=C(C=C(C2=C1ON=C2N)F)F
InChI
InChI=1S/C7H4F2N2O/c8-3-1-4(9)6-5(2-3)12-11-7(6)10/h1-2H,(H2,10,11)
InChIKey
JACNJKTZMRFHFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.34
TPSA
52.05

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
1.6
Consensus LogP
1.59
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

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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