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CAS 115835-54-6 5-METHYL-2-PYRIDIN-3-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 115835-54-6

5-METHYL-2-PYRIDIN-3-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-015566
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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 115835-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

115835-54-6 / ethyl 5-methyl-2-pyridin-3-yl-1H-imidazole-4-carboxylate

5-METHYL-2-PYRIDIN-3-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER | ethyl 5-methyl-2-pyridin-3-yl-1H-imidazole-4-carboxylate | Ethyl 4-methyl-2-(pyridin-3-yl)-1H-imidazole-5-carboxylate

Standard CAS: 115835-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115835-54-6
Multi CAS
No
Molecular Formula
C12H13N3O2
Molecular Weight
231.250000
Exact Mass
231.100777
SMILES
CCOC(=O)C1=C(NC(=N1)C2=CN=CC=C2)C
InChI
InChI=1S/C12H13N3O2/c1-3-17-12(16)10-8(2)14-11(15-10)9-5-4-6-13-7-9/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
SJIFSJWQMPXNKF-UHFFFAOYSA-N
Synonyms
5-METHYL-2-PYRIDIN-3-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER ethyl 5-methyl-2-pyridin-3-yl-1H-imidazole-4-carboxylate Ethyl 4-methyl-2-(pyridin-3-yl)-1H-imidazole-5-carboxylate 5-METHYL-2-(PYRIDIN-3-YL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 1H-Imidazole-5-carboxylic acid, 4-methyl-2-(3-pyridinyl)-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.51
TPSA
67.87

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.76
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

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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