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CAS 114224-42-9 Benzimidazole, 2-ethyl-4(or 7)-methoxy- (6CI) molecular structure lightbox
CAS RN: 114224-42-9

Benzimidazole, 2-ethyl-4(or 7)-methoxy- (6CI)

  • Product code: SSC-014116
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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 114224-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

114224-42-9 / 2-ethyl-4-methoxy-1H-benzimidazole

2-ETHYL-4-METHOXY-1H-1,3-BENZODIAZOLE | 2-Ethyl-7-methoxybenzimidazole | SCHEMBL3836765

Standard CAS: 114224-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114224-42-9
Multi CAS
No
Molecular Formula
C10H12N2O
Molecular Weight
176.210000
Exact Mass
176.094963
SMILES
CCC1=NC2=C(N1)C=CC=C2OC
InChI
InChI=1S/C10H12N2O/c1-3-9-11-7-5-4-6-8(13-2)10(7)12-9/h4-6H,3H2,1-2H3,(H,11,12)
InChIKey
QEZLQRUVACXGLV-UHFFFAOYSA-N
Synonyms
2-ETHYL-4-METHOXY-1H-1,3-BENZODIAZOLE 2-Ethyl-7-methoxybenzimidazole SCHEMBL3836765 SCHEMBL3968906 MFCD24553250

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.02
TPSA
37.91

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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