CAS RN: 64987-81-1
4-(2-N-Maleimido)methyl benzoic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS64987-81-1
- Purity/Analytical Methods: >99.0%
64987-81-1 / 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid
Basic Information
CAS
64987-81-1
Multi CAS
No
Molecular Formula
C12H9NO4
Molecular Weight
231.200000
Exact Mass
231.053158
InChI
InChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,16,17)
InChIKey
NJPOEIOWYQCHTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.1
TPSA
74.68
LogP / Solubility
WLOGP
0.81
MLOGP
0.72
XLogP3
0.5
Consensus LogP
0.68
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.56
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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