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CAS 115835-55-7 5-METHYL-2-NAPHTHALEN-1-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 115835-55-7

5-METHYL-2-NAPHTHALEN-1-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-015567
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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 115835-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

115835-55-7 / ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate

Ethyl 4-methyl-2-(naphthalen-1-yl)-1H-imidazole-5-carboxylate | ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate | 5-methyl-2-naphthalen-1-yl-3H-imidazole-4-carboxylic acid ethyl ester

Standard CAS: 115835-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115835-55-7
Multi CAS
No
Molecular Formula
C17H16N2O2
Molecular Weight
280.320000
Exact Mass
280.121178
SMILES
CCOC(=O)C1=C(NC(=N1)C2=CC=CC3=CC=CC=C32)C
InChI
InChI=1S/C17H16N2O2/c1-3-21-17(20)15-11(2)18-16(19-15)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,3H2,1-2H3,(H,18,19)
InChIKey
BULJPUNWEGWHTE-UHFFFAOYSA-N
Synonyms
Ethyl 4-methyl-2-(naphthalen-1-yl)-1H-imidazole-5-carboxylate ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate 5-methyl-2-naphthalen-1-yl-3H-imidazole-4-carboxylic acid ethyl ester BULJPUNWEGWHTE-UHFFFAOYSA-N 5-METHYL-2-(NAPHTHALEN-1-YL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.22
TPSA
54.98

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
3.9
Consensus LogP
3.63
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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