CAS RN: 74235-78-2
MONOBROMOBIMANE
Product Availability
Available package options are listed below.
2 package records2 with current stock
- Product code: starshine_CAS74235-78-2
- Purity/Analytical Methods: >99.0%
74235-78-2 / 7-(bromomethyl)-1,2,6-trimethylpyrazolo[1,2-a]pyrazole-3,5-dione
Basic Information
CAS
74235-78-2
Multi CAS
Yes
Molecular Formula
BC10H11O2Rn2
Molecular Weight
271.110000
Exact Mass
270.000390
InChI
InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
InChIKey
AHEWZZJEDQVLOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
61.41
TPSA
42.96
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
1.4
Consensus LogP
1.11
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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