CAS RN: 100072-54-6
4-N-Maleimidophenyl butanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250531 | 25mg / 100mg / 250mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS100072-54-6
- Purity/Analytical Methods: >99.0%
100072-54-6 / 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
4-N-Maleimidophenyl butanoic acid | 100072-54-6 | 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
Basic Information
CAS
100072-54-6
Multi CAS
Yes
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
SMILES
CCC(C1=CC=C(C=C1)N2C(=O)C=CC2=O)C(=O)O
InChI
InChI=1S/C14H13NO4/c1-2-11(14(18)19)9-3-5-10(6-4-9)15-12(16)7-8-13(15)17/h3-8,11H,2H2,1H3,(H,18,19)
InChIKey
JTXKSTIGCAWIEQ-UHFFFAOYSA-N
Synonyms
4-N-Maleimidophenyl butanoic acid
100072-54-6
2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
2-(4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)butanoic acid
2-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanoic acid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.74
TPSA
74.68
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.4
Consensus LogP
1.53
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
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
Yes
Synthetic Accessibility
2
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