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CAS 152628-00-7 7-METHYL-2-PROPYL-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 152628-00-7

7-METHYL-2-PROPYL-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID METHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250128 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS152628-00-7
  • Purity/Analytical Methods: >99.0%
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152628-00-7 / methyl 7-methyl-2-propyl-3H-benzimidazole-5-carboxylate

Standard CAS: 152628-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152628-00-7
Multi CAS
No
Molecular Formula
C13H16N2O2
Molecular Weight
232.280000
Exact Mass
232.121178
SMILES
CCCC1=NC2=C(N1)C=C(C=C2C)C(=O)OC
InChI
InChI=1S/C13H16N2O2/c1-4-5-11-14-10-7-9(13(16)17-3)6-8(2)12(10)15-11/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKey
DEFDQXCQBZEOGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.17
TPSA
54.98

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.28

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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