CAS RN: 1346808-29-4
2-bromo-1,3,4-Oxadiazole
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1346808-29-4
- Purity/Analytical Methods: >99.0%
1346808-29-4 / 2-bromo-1,3,4-oxadiazole
Basic Information
CAS
1346808-29-4
Multi CAS
No
Molecular Formula
C2HBrN2O
Molecular Weight
148.950000
Exact Mass
147.927230
SMILES
C1=NN=C(O1)Br
InChI
InChI=1S/C2HBrN2O/c3-2-5-4-1-6-2/h1H
InChIKey
KJKQOIBFCKHLHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Aromatic heavy atom count
5
H-bond acceptors
3
Molar refractivity
22
TPSA
38.92
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
-0.1
Consensus LogP
0.49
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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