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CAS 115868-55-8 5-METHYL-2-(4-METHYLPHENYL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 115868-55-8

5-METHYL-2-(4-METHYLPHENYL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-015613
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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 115868-55-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

115868-55-8 / ethyl 5-methyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate

5-METHYL-2-(4-METHYLPHENYL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER | ethyl 5-methyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate | Ethyl 4-methyl-2-(p-tolyl)-1H-imidazole-5-carboxylate

Standard CAS: 115868-55-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115868-55-8
Multi CAS
Yes
Molecular Formula
C14H16N2O2
Molecular Weight
244.290000
Exact Mass
244.121178
SMILES
CCOC(=O)C1=C(NC(=N1)C2=CC=C(C=C2)C)C
InChI
InChI=1S/C14H16N2O2/c1-4-18-14(17)12-10(3)15-13(16-12)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H,15,16)
InChIKey
JPZMORQMLXMOSQ-UHFFFAOYSA-N
Synonyms
5-METHYL-2-(4-METHYLPHENYL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER ethyl 5-methyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate Ethyl 4-methyl-2-(p-tolyl)-1H-imidazole-5-carboxylate 1H-Imidazole-5-carboxylic acid, 4-methyl-2-(4-methylphenyl)-, ethyl ester 1H-Imidazole-5-carboxylicacid, 4-methyl-2-(4-methylphenyl)-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.45
TPSA
54.98

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

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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