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CAS 124750-59-0 2-Propyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester molecular structure lightbox
CAS RN: 124750-59-0

2-Propyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester

  • Product code: SSC-028927
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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: 100g
  • 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 124750-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

124750-59-0 / dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

Standard CAS: 124750-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124750-59-0
Multi CAS
No
Molecular Formula
C10H14N2O4
Molecular Weight
226.230000
Exact Mass
226.095357
SMILES
CCCC1=NC(=C(N1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C10H14N2O4/c1-4-5-6-11-7(9(13)15-2)8(12-6)10(14)16-3/h4-5H2,1-3H3,(H,11,12)
InChIKey
FGBHVVBYDOTMMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.26
TPSA
81.28

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
1.6
Consensus LogP
1.12
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.44

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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