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CAS 1006-65-1 3-Phenylisoxazole molecular structure lightbox
CAS RN: 1006-65-1

3-Phenylisoxazole

  • Product code: SSC-001208
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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 1006-65-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1006-65-1 / 3-phenyl-1,2-oxazole

3-Phenylisoxazole | RefChem:504950 | 106-993-8

Standard CAS: 1006-65-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006-65-1
Multi CAS
No
Molecular Formula
C9H7NO
Molecular Weight
145.160000
Exact Mass
145.052764
SMILES
C1=CC=C(C=C1)C2=NOC=C2
InChI
InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H
InChIKey
ZBRDJMFLJXFIGJ-UHFFFAOYSA-N
Synonyms
3-Phenylisoxazole RefChem:504950 106-993-8 3-phenyl-1,2-oxazole Isoxazole, 3-phenyl-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.94
TPSA
26.03

LogP / Solubility

WLOGP
2.34
MLOGP
2.05
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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