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CAS 590354-44-2 3-[(3-METHYLBENZYL)OXY]BENZALDEHYDE molecular structure lightbox
CAS RN: 590354-44-2

3-[(3-METHYLBENZYL)OXY]BENZALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS590354-44-2
  • Purity/Analytical Methods: >99.0%
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590354-44-2 / 3-[(3-methylphenyl)methoxy]benzaldehyde

Standard CAS: 590354-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
590354-44-2
Multi CAS
No
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
InChI
InChI=1S/C15H14O2/c1-12-4-2-6-14(8-12)11-17-15-7-3-5-13(9-15)10-16/h2-10H,11H2,1H3
InChIKey
KUBQGVFWIDMJLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
67.34
TPSA
26.3

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

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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