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CAS 2091562-05-7 7-Bromo-2-methyl-1H-benzoimidazole-5-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 2091562-05-7

7-Bromo-2-methyl-1H-benzoimidazole-5-carboxylic acid methyl ester

  • Product code: SSC-098755
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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: 0.25g
  • 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 2091562-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2091562-05-7 / methyl 7-bromo-2-methyl-3H-benzimidazole-5-carboxylate

Standard CAS: 2091562-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091562-05-7
Multi CAS
No
Molecular Formula
C10H9BrN2O2
Molecular Weight
269.090000
Exact Mass
267.984740
SMILES
CC1=NC2=C(N1)C=C(C=C2Br)C(=O)OC
InChI
InChI=1S/C10H9BrN2O2/c1-5-12-8-4-6(10(14)15-2)3-7(11)9(8)13-5/h3-4H,1-2H3,(H,12,13)
InChIKey
SIJZVASUNWXDEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.87
TPSA
54.98

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.64

Drug-likeness / Medicinal Chemistry

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

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