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CAS 175714-45-1 2-(3,4,5-TRIMETHOXYPHENYL)-1H-BENZIMIDAZOLE molecular structure lightbox
CAS RN: 175714-45-1

2-(3,4,5-TRIMETHOXYPHENYL)-1H-BENZIMIDAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS175714-45-1
  • Purity/Analytical Methods: >99.0%
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175714-45-1 / 2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

Standard CAS: 175714-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175714-45-1
Multi CAS
No
Molecular Formula
C16H16N2O3
Molecular Weight
284.310000
Exact Mass
284.116092
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H16N2O3/c1-19-13-8-10(9-14(20-2)15(13)21-3)16-17-11-6-4-5-7-12(11)18-16/h4-9H,1-3H3,(H,17,18)
InChIKey
FBZJKGVFZOUCRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.19
TPSA
56.37

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly 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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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