CAS RN: 186828-50-2
2-(Bromodifluoromethyl)-1,3-benzoxazole
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS186828-50-2
- Purity/Analytical Methods: >99.0%
186828-50-2 / 2-[bromo(difluoro)methyl]-1,3-benzoxazole
Basic Information
CAS
186828-50-2
Multi CAS
No
Molecular Formula
C8H4BrF2NO
Molecular Weight
248.020000
Exact Mass
246.944430
SMILES
C1=CC=C2C(=C1)N=C(O2)C(F)(F)Br
InChI
InChI=1S/C8H4BrF2NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
InChIKey
QJYISAVBXVIYNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.83
TPSA
26.03
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-1.91
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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![CAS 186834-97-9 2,4-DIAMINO-6-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,5-TRIAZINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/186834-97-9.gif)
