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CAS 35504-92-8 2-Butenoic acid, 3-methyl-4-oxo-4-phenyl-, (2E)- molecular structure lightbox
CAS RN: 35504-92-8

2-Butenoic acid, 3-methyl-4-oxo-4-phenyl-, (2E)-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS35504-92-8
  • Purity/Analytical Methods: >99.0%
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35504-92-8 / (E)-3-methyl-4-oxo-4-phenylbut-2-enoic acid

Standard CAS: 35504-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35504-92-8
Multi CAS
No
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
InChI
InChI=1S/C11H10O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)/b8-7+
InChIKey
HNHGQBDWKKMPCN-BQYQJAHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.17
TPSA
54.37

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.53

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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