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CAS 18075-40-6 3-Allyloxy-4-methoxybenzaldehyde molecular structure lightbox
CAS RN: 18075-40-6

3-Allyloxy-4-methoxybenzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18075-40-6
  • Purity/Analytical Methods: >99.0%
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18075-40-6 / 4-methoxy-3-prop-2-enoxybenzaldehyde

Standard CAS: 18075-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18075-40-6
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
COC1=C(C=C(C=C1)C=O)OCC=C
InChI
InChI=1S/C11H12O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h3-5,7-8H,1,6H2,2H3
InChIKey
WUDYMKBALKOCCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
54.07
TPSA
35.53

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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