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CAS 172875-53-5 4-(1-Hydroxy-1-methylpropyl)-2-propyl-1H-Imidazole-5-carboxylic acidethylester molecular structure lightbox
CAS RN: 172875-53-5

4-(1-Hydroxy-1-methylpropyl)-2-propyl-1H-Imidazole-5-carboxylic acidethylester

  • Product code: SSC-075942
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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 172875-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

172875-53-5 / ethyl 5-(2-hydroxybutan-2-yl)-2-propyl-1H-imidazole-4-carboxylate

Standard CAS: 172875-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172875-53-5
Multi CAS
No
Molecular Formula
C13H22N2O3
Molecular Weight
254.330000
Exact Mass
254.163043
SMILES
CCCC1=NC(=C(N1)C(C)(CC)O)C(=O)OCC
InChI
InChI=1S/C13H22N2O3/c1-5-8-9-14-10(12(16)18-7-3)11(15-9)13(4,17)6-2/h17H,5-8H2,1-4H3,(H,14,15)
InChIKey
UDEWGNFXYCGRJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.4
TPSA
75.21

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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