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CAS 25574-16-7 Oxetane, 2-(4-bromophenyl)- molecular structure lightbox
CAS RN: 25574-16-7

Oxetane, 2-(4-bromophenyl)-

  • Product code: SSC-121677
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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 25574-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

25574-16-7 / 2-(4-bromophenyl)oxetane

Standard CAS: 25574-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25574-16-7
Multi CAS
No
Molecular Formula
C9H9BrO
Molecular Weight
213.070000
Exact Mass
211.983680
SMILES
C1COC1C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H9BrO/c10-8-3-1-7(2-4-8)9-5-6-11-9/h1-4,9H,5-6H2
InChIKey
IGDUEYOZOWQMLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
47.45
TPSA
9.23

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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