CAS RN: 176961-27-6
1- dimethylethyl 2-(4-bromophenyl)-lΗ-imidazole-l-carboxylate
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.20260304 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS176961-27-6
- Purity/Analytical Methods: >99.0%
176961-27-6 / tert-butyl 2-(4-bromophenyl)imidazole-1-carboxylate
Basic Information
CAS
176961-27-6
Multi CAS
No
Molecular Formula
C14H15BrN2O2
Molecular Weight
323.180000
Exact Mass
322.031690
SMILES
CC(C)(C)OC(=O)N1C=CN=C1C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-9-8-16-12(17)10-4-6-11(15)7-5-10/h4-9H,1-3H3
InChIKey
HVXAVAYCHCHGSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
77
TPSA
44.12
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
3.6
Consensus LogP
3.77
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
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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