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CAS 705280-65-5 1H-Imidazole-4,5-dicarboxylic acid, 2-bromo-, 4,5-dimethyl ester molecular structure lightbox
CAS RN: 705280-65-5

1H-Imidazole-4,5-dicarboxylic acid, 2-bromo-, 4,5-dimethyl ester

  • Product code: SSC-180308
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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: ＞97%
  • 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 705280-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

705280-65-5 / dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate

Standard CAS: 705280-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
705280-65-5
Multi CAS
No
Molecular Formula
BC7H7O4Rn2
Molecular Weight
263.050000
Exact Mass
261.958920
InChI
InChI=1S/C7H7BrN2O4/c1-13-5(11)3-4(6(12)14-2)10-7(8)9-3/h1-2H3,(H,9,10)
InChIKey
JMXUWJPKHDKROF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
48.97
TPSA
81.28

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
1.5
Consensus LogP
0.97
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8

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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