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CAS 1171124-65-4 ethyl 5-ethyl-1H-iMidazole-2-carboxylate molecular structure lightbox
CAS RN: 1171124-65-4

ethyl 5-ethyl-1H-iMidazole-2-carboxylate

  • Product code: SSC-016956
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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 1171124-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1171124-65-4 / ethyl 5-ethyl-1H-imidazole-2-carboxylate

Ethyl 5-ethyl-1H-imidazole-2-carboxylate | MFCD24386911 | 1H-Imidazole-2-carboxylic acid, 5-ethyl-, ethyl ester

Standard CAS: 1171124-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171124-65-4
Multi CAS
No
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
SMILES
CCC1=CN=C(N1)C(=O)OCC
InChI
InChI=1S/C8H12N2O2/c1-3-6-5-9-7(10-6)8(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKey
QFBQZDDWPFZPSS-UHFFFAOYSA-N
Synonyms
Ethyl 5-ethyl-1H-imidazole-2-carboxylate MFCD24386911 1H-Imidazole-2-carboxylic acid, 5-ethyl-, ethyl ester ethyl 4-ethyl-1H-imidazole-2-carboxylate Ethyl5-ethyl-1H-imidazole-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.92
TPSA
54.98

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
1.4
Consensus LogP
1.19
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately 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)
-2.93

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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