CAS RN: 229496-83-7
Azetidine, 3-bromo-, hydrobromide (1:1)
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS229496-83-7
- Purity/Analytical Methods: >99.0%
229496-83-7 / 3-bromoazetidine
Basic Information
CAS
229496-83-7
Multi CAS
No
Molecular Formula
C3H6BrN
Molecular Weight
135.990000
Exact Mass
134.968360
SMILES
C1C(CN1)Br
InChI
InChI=1S/C3H6BrN.BrH/c4-3-1-5-2-3;/h3,5H,1-2H2;1H
InChIKey
PNAVPWMUBZKKCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
25.58
TPSA
12.03
LogP / Solubility
WLOGP
0.35
MLOGP
0.3
XLogP3
0.4
Consensus LogP
0.35
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1
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