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CAS 18999-48-9 ETHYL 3-(2-METHYL-1H-IMIDAZOL-1-YL)PROPANOATE molecular structure lightbox
CAS RN: 18999-48-9

ETHYL 3-(2-METHYL-1H-IMIDAZOL-1-YL)PROPANOATE

  • Product code: SSC-088990
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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 18999-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

18999-48-9 / ethyl 3-(2-methylimidazol-1-yl)propanoate

Standard CAS: 18999-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18999-48-9
Multi CAS
No
Molecular Formula
C9H14N2O2
Molecular Weight
182.220000
Exact Mass
182.105528
SMILES
CCOC(=O)CCN1C=CN=C1C
InChI
InChI=1S/C9H14N2O2/c1-3-13-9(12)4-6-11-7-5-10-8(11)2/h5,7H,3-4,6H2,1-2H3
InChIKey
ZWDNBRFFSIJPGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
48.21
TPSA
44.12

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
0.5
Consensus LogP
0.88
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.27
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)
-3.02

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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