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CAS 29554-26-5 N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)propenamide molecular structure lightbox
CAS RN: 29554-26-5

N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)propenamide

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251111 10mg In stock Shanghai Inquiry
Batchno.20250116 1mg In stock Shanghai Inquiry
Batchno.20260402 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS29554-26-5
  • Purity/Analytical Methods: >99.0%
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29554-26-5 / N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

Standard CAS: 29554-26-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29554-26-5
Multi CAS
Yes
Molecular Formula
C13H18N2O3
Molecular Weight
250.290000
Exact Mass
250.131742
InChI
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)
InChIKey
KTZNZCYTXQYEHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
70.1
TPSA
95.58

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.8
Consensus LogP
0.88
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

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

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