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CAS 131222-23-6 1,2-Benzisoxazole,5-ethyl-3-methyl-(9CI) molecular structure lightbox
CAS RN: 131222-23-6

1,2-Benzisoxazole,5-ethyl-3-methyl-(9CI)

  • Product code: SSC-037938
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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 131222-23-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

131222-23-6 / 5-ethyl-3-methyl-1,2-benzoxazole

Standard CAS: 131222-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131222-23-6
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
CCC1=CC2=C(C=C1)ON=C2C
InChI
InChI=1S/C10H11NO/c1-3-8-4-5-10-9(6-8)7(2)11-12-10/h4-6H,3H2,1-2H3
InChIKey
VKADRLWQUCKFBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.12
TPSA
26.03

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
2.9
Consensus LogP
2.66
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-1.79

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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