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CAS 42545-22-2 1-Methyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester molecular structure lightbox
CAS RN: 42545-22-2

1-Methyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester

  • Product code: SSC-150868
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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 42545-22-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

42545-22-2 / dimethyl 1-methylimidazole-4,5-dicarboxylate

Standard CAS: 42545-22-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42545-22-2
Multi CAS
No
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
InChI
InChI=1S/C8H10N2O4/c1-10-4-9-5(7(11)13-2)6(10)8(12)14-3/h4H,1-3H3
InChIKey
TVVHWULPVQHJLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
45.89
TPSA
70.42

LogP / Solubility

WLOGP
-0.01
MLOGP
-0.01
XLogP3
0.4
Consensus LogP
0.13
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
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)
-3.93

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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