![CAS 1609409-04-2 4-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1609409-04-2.gif)
CAS RN: 1609409-04-2
4-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251102 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1609409-04-2
- Purity/Analytical Methods: >99.0%
1609409-04-2 / 4-(2-imidazol-1-ylethoxy)benzaldehyde;hydrochloride
Basic Information
CAS
1609409-04-2
Multi CAS
No
Molecular Formula
C12H13ClN2O2
Molecular Weight
252.690000
Exact Mass
252.066555
SMILES
C1=CC(=CC=C1C=O)OCCN2C=CN=C2.Cl
InChI
InChI=1S/C12H12N2O2.ClH/c15-9-11-1-3-12(4-2-11)16-8-7-14-6-5-13-10-14;/h1-6,9-10H,7-8H2;1H
InChIKey
HOYKXDHAQCEAKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.8
TPSA
44.12
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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