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CAS 53868-38-5 3-(N,N-DIMETHYLAMINO)-2-(4-METHYLPHENYL)ACRYLALDEHYDE molecular structure lightbox
CAS RN: 53868-38-5

3-(N,N-DIMETHYLAMINO)-2-(4-METHYLPHENYL)ACRYLALDEHYDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260125 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS53868-38-5
  • Purity/Analytical Methods: >99.0%
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53868-38-5 / (Z)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal

Standard CAS: 53868-38-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53868-38-5
Multi CAS
Yes
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
InChI
InChI=1S/C12H15NO/c1-10-4-6-11(7-5-10)12(9-14)8-13(2)3/h4-9H,1-3H3/b12-8+
InChIKey
HCAFJKINDHGUDS-XYOKQWHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
58.91
TPSA
20.31

LogP / Solubility

WLOGP
2.1
MLOGP
1.84
XLogP3
2.1
Consensus LogP
2.01
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.39

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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