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CAS 13271-86-8 Isoxazole, 3-(4-methylphenyl)- (9CI) molecular structure lightbox
CAS RN: 13271-86-8

Isoxazole, 3-(4-methylphenyl)- (9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250825 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-039518
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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 13271-86-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

13271-86-8 / 3-(4-methylphenyl)-1,2-oxazole

Standard CAS: 13271-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13271-86-8
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
SMILES
CC1=CC=C(C=C1)C2=NOC=C2
InChI
InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-7-12-11-10/h2-7H,1H3
InChIKey
BRTGAZAKSSGEBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.68
TPSA
26.03

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-1.81

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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