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CAS 24550-59-2 METHYL 5-(CYANOMETHYL)-2-METHOXYBENZOATE molecular structure lightbox
CAS RN: 24550-59-2

METHYL 5-(CYANOMETHYL)-2-METHOXYBENZOATE

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926876
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24550-59-2 / methyl 5-(cyanomethyl)-2-methoxybenzoate

Standard CAS: 24550-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24550-59-2
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
COC1=C(C=C(C=C1)CC#N)C(=O)OC
InChI
InChI=1S/C11H11NO3/c1-14-10-4-3-8(5-6-12)7-9(10)11(13)15-2/h3-4,7H,5H2,1-2H3
InChIKey
LBSDGRMADKXDMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.65
TPSA
59.32

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.7
Consensus LogP
1.54
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-2.87

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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