![CAS 92539-13-4 4-Piperidinamine, 1-[(4-bromophenyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/92539-13-4.gif)
CAS RN: 92539-13-4
4-Piperidinamine, 1-[(4-bromophenyl)methyl]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS92539-13-4
- Purity/Analytical Methods: >99.0%
92539-13-4 / 1-[(4-bromophenyl)methyl]piperidin-4-amine
Basic Information
CAS
92539-13-4
Multi CAS
No
Molecular Formula
BC12H17Rn2
Molecular Weight
269.180000
Exact Mass
268.057510
InChI
InChI=1S/C12H17BrN2/c13-11-3-1-10(2-4-11)9-15-7-5-12(14)6-8-15/h1-4,12H,5-9,14H2
InChIKey
DDPNUBVUABSUEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.63
TPSA
29.26
LogP / Solubility
WLOGP
2.37
MLOGP
2.1
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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