CAS RN: 54-91-1
Pipobroman
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS54-91-1
- Purity/Analytical Methods: >99.0%
54-91-1 / 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
Basic Information
CAS
54-91-1
Multi CAS
No
Molecular Formula
C10H16BR2N2O2
Molecular Weight
356.050000
Exact Mass
355.955800
InChI
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
InChIKey
NJBFOOCLYDNZJN-UHFFFAOYSA-N
Physical Properties
Melting Point
> 300 °C
106-107 °C
Physical Description
Solid
Appearance
CRYSTALS
WHITE OR PRACTICALLY WHITE, CRYSTALLINE POWDER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
69.98
TPSA
40.62
LogP / Solubility
WLOGP
1.23
MLOGP
1.1
XLogP3
0.4
Consensus LogP
0.91
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 55-45-8 4-(N-[3-CHLOROPHENYL]-CARBAMOYLOXY)-2-BUTYNYLTRIMETHYLAMMONIUM CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55-45-8.gif)
