CAS RN: 594-34-3
1,2-DIBROMO-2-METHYLPROPANE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS594-34-3
- Purity/Analytical Methods: >99.0%
594-34-3 / 1,1-dibromo-2-methylpropane
Basic Information
CAS
594-34-3
Multi CAS
Yes
Molecular Formula
C4H8BR2
Molecular Weight
215.910000
Exact Mass
215.897230
InChI
InChI=1S/C4H8Br2/c1-3(2)4(5)6/h3-4H,1-2H3
InChIKey
FGOANQWFWXSPKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
1
Molar refractivity
36.48
TPSA
0.0000
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3.2
Consensus LogP
2.8
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.08
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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