CAS RN: 104777-39-1
4-BroMoacetyl-5-Methyl-3-phenylisoxazole
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: LINB921539
104777-39-1 / 2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
4-(bromoacetyl)-5-methyl-3-phenylisoxazole | RefChem:515292 | 622-899-4
Basic Information
CAS
104777-39-1
Multi CAS
No
Molecular Formula
C12H10BrNO2
Molecular Weight
280.120000
Exact Mass
278.989490
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)CBr
InChI
InChI=1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
QKOOGOQWNSWJFQ-UHFFFAOYSA-N
Synonyms
4-(bromoacetyl)-5-methyl-3-phenylisoxazole
RefChem:515292
622-899-4
2-bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one
2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.8
TPSA
43.1
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly 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)
-2.14
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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