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CAS 27030-97-3 N-[4-(2-Benzimidazolyl)phenyl]maleimide molecular structure lightbox
CAS RN: 27030-97-3

N-[4-(2-Benzimidazolyl)phenyl]maleimide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 10mg Out of stock 8-10 business days Inquiry
  • Product code: ICTB1149
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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27030-97-3 / 1-[4-(1H-benzimidazol-2-yl)phenyl]pyrrole-2,5-dione

Standard CAS: 27030-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27030-97-3
Multi CAS
No
Molecular Formula
C17H11N3O2
Molecular Weight
289.290000
Exact Mass
289.085127
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)N4C(=O)C=CC4=O
InChI
InChI=1S/C17H11N3O2/c21-15-9-10-16(22)20(15)12-7-5-11(6-8-12)17-18-13-3-1-2-4-14(13)19-17/h1-10H,(H,18,19)
InChIKey
NZDOXVCRXDAVII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.16
TPSA
66.06

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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