CAS RN: 594-16-1
2,2-Dibromopropane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD1409
- Purity/Analytical Methods: >98.0%(GC)
594-16-1 / 2,2-dibromopropane
Basic Information
CAS
594-16-1
Multi CAS
No
Molecular Formula
C3H6BR2
Molecular Weight
201.890000
Exact Mass
201.881580
InChI
InChI=1S/C3H6Br2/c1-3(2,4)5/h1-2H3
InChIKey
ARITXYXYCOZKMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
1
Molar refractivity
31.93
TPSA
0.0000
LogP / Solubility
WLOGP
2.51
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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)
-2.17
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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