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CAS 215453-84-2 4-(4-Bromophenoxy)tetrahydro-2H-pyran molecular structure lightbox
CAS RN: 215453-84-2

4-(4-Bromophenoxy)tetrahydro-2H-pyran

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250322 100mg / 250mg / 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS215453-84-2
  • Purity/Analytical Methods: >99.0%
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215453-84-2 / 4-(4-bromophenoxy)oxane

Standard CAS: 215453-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215453-84-2
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
C1COCCC1OC2=CC=C(C=C2)Br
InChI
InChI=1S/C11H13BrO2/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-4,11H,5-8H2
InChIKey
KFYXVTLWTKYPLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.61
TPSA
18.46

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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