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CAS 1123172-43-9 3-(3-Bromophenyl)-3-methyloxetane molecular structure lightbox
CAS RN: 1123172-43-9

3-(3-Bromophenyl)-3-methyloxetane

  • Product code: SSC-012774
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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 1123172-43-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1123172-43-9 / 3-(3-bromophenyl)-3-methyloxetane

3-(3-bromophenyl)-3-methyloxetane | MFCD26959162 | SCHEMBL3647973

Standard CAS: 1123172-43-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1123172-43-9
Multi CAS
No
Molecular Formula
C10H11BrO
Molecular Weight
227.100000
Exact Mass
225.999330
SMILES
CC1(COC1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C10H11BrO/c1-10(6-12-7-10)8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3
InChIKey
BYQATFJUFANHBN-UHFFFAOYSA-N
Synonyms
3-(3-bromophenyl)-3-methyloxetane MFCD26959162 SCHEMBL3647973 BYQATFJUFANHBN-UHFFFAOYSA-N CS3156

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.31
TPSA
9.23

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

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