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CAS 1740-89-2 1H-BenziMidazole, 6-broMo-2-ethyl- molecular structure lightbox
CAS RN: 1740-89-2

1H-BenziMidazole, 6-broMo-2-ethyl-

  • Product code: SSC-076376
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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 1740-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1740-89-2 / 6-bromo-2-ethyl-1H-benzimidazole

Standard CAS: 1740-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1740-89-2
Multi CAS
No
Molecular Formula
C9H9BrN2
Molecular Weight
225.080000
Exact Mass
223.994910
SMILES
CCC1=NC2=C(N1)C=C(C=C2)Br
InChI
InChI=1S/C9H9BrN2/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2H2,1H3,(H,11,12)
InChIKey
MXZRWGLRCREKFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.17
TPSA
28.68

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
3.5
Consensus LogP
2.98
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.04

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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