CAS RN: 503-60-6
1-Chloro-3-methyl-2-butene (stabilized with K2CO3)
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTC1290
- Purity/Analytical Methods: >85.0%(GC)
503-60-6 / 1-chloro-3-methylbut-2-ene
Basic Information
CAS
503-60-6
Multi CAS
Yes
Molecular Formula
C5H9CL
Molecular Weight
104.580000
Exact Mass
104.039278
InChI
InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKey
JKXQKGNGJVZKFA-UHFFFAOYSA-N
Physical Properties
Boiling Point
109 °C @ 760 MM HG
Density
0.9273 @ 20 °C/4 °C
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
Molar refractivity
30.15
TPSA
0.0000
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.28
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)
-1.8
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
1.5
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