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CAS 137489-76-0 3-[(3-BROMOBENZYL)OXY]BENZALDEHYDE molecular structure lightbox
CAS RN: 137489-76-0

3-[(3-BROMOBENZYL)OXY]BENZALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS137489-76-0
  • Purity/Analytical Methods: >99.0%
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137489-76-0 / 3-[(3-bromophenyl)methoxy]benzaldehyde

Standard CAS: 137489-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137489-76-0
Multi CAS
No
Molecular Formula
C14H11BrO2
Molecular Weight
291.140000
Exact Mass
289.994240
SMILES
C1=CC(=CC(=C1)Br)COC2=CC=CC(=C2)C=O
InChI
InChI=1S/C14H11BrO2/c15-13-5-1-4-12(7-13)10-17-14-6-2-3-11(8-14)9-16/h1-9H,10H2
InChIKey
VLPAVSIRLRIOPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
70.3
TPSA
26.3

LogP / Solubility

WLOGP
3.84
MLOGP
3.39
XLogP3
3.5
Consensus LogP
3.58
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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