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CAS 889957-78-2 5-METHOXY-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 889957-78-2

5-METHOXY-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-200774
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 889957-78-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

889957-78-2 / ethyl 6-methoxy-1H-benzimidazole-2-carboxylate

Standard CAS: 889957-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889957-78-2
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
InChI
InChI=1S/C11H12N2O3/c1-3-16-11(14)10-12-8-5-4-7(15-2)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13)
InChIKey
CAJQEGGGYFNMCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.6
TPSA
64.21

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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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