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CAS 5553-92-4 2-(4-METHOXYBENZYL)MALONONITRILE molecular structure lightbox
CAS RN: 5553-92-4

2-(4-METHOXYBENZYL)MALONONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5553-92-4
  • Purity/Analytical Methods: >99.0%
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5553-92-4 / 2-[(4-methoxyphenyl)methyl]propanedinitrile

Standard CAS: 5553-92-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5553-92-4
Multi CAS
Yes
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
InChI
InChI=1S/C11H10N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2,1H3
InChIKey
COBXCBXJIZCGGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.41
TPSA
56.81

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.8
Consensus LogP
1.79
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.51

Drug-likeness / Medicinal Chemistry

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

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