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CAS 194093-31-7 2-Butenoicacid, 4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, methyl ester, (2E)- molecular structure lightbox
CAS RN: 194093-31-7

2-Butenoicacid, 4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, methyl ester, (2E)-

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Batchno.20250821 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS194093-31-7
  • Purity/Analytical Methods: >99.0%
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194093-31-7 / methyl (E)-4-(1,3-dioxoisoindol-2-yl)but-2-enoate

Standard CAS: 194093-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194093-31-7
Multi CAS
No
Molecular Formula
C13H11NO4
Molecular Weight
245.230000
Exact Mass
245.068808
SMILES
COC(=O)/C=C/CN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H11NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-7H,8H2,1H3/b7-4+
InChIKey
LLDZOOUNGYCZSH-QPJJXVBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
62.97
TPSA
63.68

LogP / Solubility

WLOGP
1.01
MLOGP
0.9
XLogP3
1.5
Consensus LogP
1.14
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-3.5

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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