CAS RN: 13294-71-8
2-Bromo-2-butene (stabilized with Copper chip)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: ICTB1412
- Purity/Analytical Methods: >98.0%(GC)
13294-71-8 / (E)-2-bromobut-2-ene
Basic Information
CAS
13294-71-8
Multi CAS
No
Molecular Formula
C4H7Br
Molecular Weight
135.000000
Exact Mass
133.973110
SMILES
C/C=C(\C)/Br
InChI
InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3/b4-3+
InChIKey
UILZQFGKPHAAOU-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.5
Molar refractivity
28.36
TPSA
0.0000
LogP / Solubility
WLOGP
2.31
MLOGP
2.02
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
