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CAS 1202-41-1 3,4-Dihydroxycinnamamide molecular structure lightbox
CAS RN: 1202-41-1

3,4-Dihydroxycinnamamide

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Batchno.20250316 1mg Out of stock Inquiry
  • Product code: starshine_CAS1202-41-1
  • Purity/Analytical Methods: >99.0%
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1202-41-1 / (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide

3,4-Dihydroxycinnamamide | (E)-3-(3,4-Dihydroxyphenyl)acrylamide | 2-Propenamide, 3-(3,4-dihydroxyphenyl)-

Standard CAS: 1202-41-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1202-41-1
Multi CAS
Yes
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
C1=CC(=C(C=C1/C=C/C(=O)N)O)O
InChI
InChI=1S/C9H9NO3/c10-9(13)4-2-6-1-3-7(11)8(12)5-6/h1-5,11-12H,(H2,10,13)/b4-2+
InChIKey
ZINBYEVHNDIYBV-DUXPYHPUSA-N
Synonyms
3,4-Dihydroxycinnamamide (E)-3-(3,4-Dihydroxyphenyl)acrylamide 2-Propenamide, 3-(3,4-dihydroxyphenyl)- (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide WW58J8PI03

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48
TPSA
83.55

LogP / Solubility

WLOGP
0.6
MLOGP
0.52
XLogP3
0.5
Consensus LogP
0.54
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-3.39

Drug-likeness / Medicinal Chemistry

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

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