CAS RN: 1159981-13-1
4-(bromomethyl)-3-(4-chlorophenyl)-5-methyl-1,2-oxazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250902 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1159981-13-1
- Purity/Analytical Methods: >99.0%
1159981-13-1 / 4-(bromomethyl)-3-(4-chlorophenyl)-5-methyl-1,2-oxazole
4-(BROMOMETHYL)-3-(4-CHLOROPHENYL)-5-METHYLISOXAZOLE | 4-(Bromomethyl)-3-(4-chlorophenyl)-5-methyl-1,2-oxazole | MFCD12196077
Basic Information
CAS
1159981-13-1
Multi CAS
No
Molecular Formula
C11H9BrClNO
Molecular Weight
286.550000
Exact Mass
284.955600
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)CBr
InChI
InChI=1S/C11H9BrClNO/c1-7-10(6-12)11(14-15-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKey
XNDFGMNICCDLGJ-UHFFFAOYSA-N
Synonyms
4-(BROMOMETHYL)-3-(4-CHLOROPHENYL)-5-METHYLISOXAZOLE
4-(Bromomethyl)-3-(4-chlorophenyl)-5-methyl-1,2-oxazole
MFCD12196077
CS-0339183
G84626
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
64.32
TPSA
26.03
LogP / Solubility
WLOGP
4.2
MLOGP
3.7
XLogP3
3.6
Consensus LogP
3.83
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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