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CAS 24870-12-0 3-(N-(4-ACETYLPHENYL)CARBAMOYL)PROP-2-ENOIC ACID molecular structure lightbox
CAS RN: 24870-12-0

3-(N-(4-ACETYLPHENYL)CARBAMOYL)PROP-2-ENOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS24870-12-0
  • Purity/Analytical Methods: >99.0%
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24870-12-0 / 4-(4-acetylanilino)-4-oxobut-2-enoic acid

Standard CAS: 24870-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24870-12-0
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)C=CC(=O)O
InChI
InChI=1S/C12H11NO4/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)
InChIKey
CWSPWHGWDJSNIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.85
TPSA
83.47

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1
Consensus LogP
1.26
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-3.1

Drug-likeness / Medicinal Chemistry

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

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