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CAS 883549-92-6 3-(5,7-DIMETHYL-1H-BENZOIMIDAZOL-2-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 883549-92-6

3-(5,7-DIMETHYL-1H-BENZOIMIDAZOL-2-YL)-PROPIONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS883549-92-6
  • Purity/Analytical Methods: >99.0%
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883549-92-6 / 3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid

Standard CAS: 883549-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
883549-92-6
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
InChI
InChI=1S/C12H14N2O2/c1-7-5-8(2)12-9(6-7)13-10(14-12)3-4-11(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
GWBPWCASJGEFLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.52
TPSA
65.98

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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