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CAS 1093261-46-1 Methyl 5-bromo-1H-imidazole-4-carboxylate molecular structure lightbox
CAS RN: 1093261-46-1

Methyl 5-bromo-1H-imidazole-4-carboxylate

  • Product code: SSC-010589
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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 1093261-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1093261-46-1 / methyl 5-bromo-1H-imidazole-4-carboxylate

Methyl 5-bromo-1H-imidazole-4-carboxylate | methyl 4-bromo-1H-imidazole-5-carboxylate | MFCD21364526

Standard CAS: 1093261-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093261-46-1
Multi CAS
No
Molecular Formula
C5H5BrN2O2
Molecular Weight
205.010000
Exact Mass
203.953440
SMILES
COC(=O)C1=C(NC=N1)Br
InChI
InChI=1S/C5H5BrN2O2/c1-10-5(9)3-4(6)8-2-7-3/h2H,1H3,(H,7,8)
InChIKey
GRIZGYQGAGYKNL-UHFFFAOYSA-N
Synonyms
Methyl 5-bromo-1H-imidazole-4-carboxylate methyl 4-bromo-1H-imidazole-5-carboxylate MFCD21364526 MFCD24849845 SCHEMBL3031072

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.63
TPSA
54.98

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
1.3
Consensus LogP
1.03
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

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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