CAS RN: 616-13-7
1-Chloro-2-methylbutane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTC1459
- Purity/Analytical Methods: >95.0%(GC)
616-13-7 / 1-chloro-2-methylbutane
Basic Information
CAS
616-13-7
Multi CAS
No
Molecular Formula
C5H11CL
Molecular Weight
106.590000
Exact Mass
106.054928
InChI
InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
InChIKey
IWAKWOFEHSYKSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
30.17
TPSA
0.0000
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
2.5
Consensus LogP
2.25
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-1.76
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
2
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