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CAS 94-21-3 4-[(2-Cyanoethyl)methylamino]benzaldehyde molecular structure lightbox
CAS RN: 94-21-3

4-[(2-Cyanoethyl)methylamino]benzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS94-21-3
  • Purity/Analytical Methods: >99.0%
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94-21-3 / 3-(4-formyl-N-methylanilino)propanenitrile

Standard CAS: 94-21-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94-21-3
Multi CAS
Yes
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
InChI
InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3
InChIKey
DNRTTXXWWAKULZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
55.33
TPSA
44.1

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.56

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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