CAS RN: 164391-47-3
4-(1H-IMIDAZOL-4-YLMETHYL)PIPERIDINE DIHYDROBROMIDE
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS164391-47-3
- Purity/Analytical Methods: >99.0%
164391-47-3 / 4-(1H-imidazol-5-ylmethyl)piperidine;dihydrobromide
Basic Information
CAS
164391-47-3
Multi CAS
No
Molecular Formula
C9H17Br2N3
Molecular Weight
327.060000
Exact Mass
326.976870
SMILES
C1CNCCC1CC2=CN=CN2.Br.Br
InChI
InChI=1S/C9H15N3.2BrH/c1-3-10-4-2-8(1)5-9-6-11-7-12-9;;/h6-8,10H,1-5H2,(H,11,12);2*1H
InChIKey
YGNJPNRDGXJQJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.53
TPSA
40.71
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
Customers Also Viewed
-
1-(2-Methyl-benzyl)-piperidin-4-ylaMine hydrochloride
- CAS RN: 164393-34-4
- Product Code: starshine_CAS164393-34-4
- Purity/Analytical method: >99.0%
-
1-methyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
- CAS RN: 164410-86-0
- Product Code: SSC-071853
-
-
-
2,5-Piperazinedione,3,6-diethyl-,(3S-cis)-(9CI)
- CAS RN: 164453-64-9
- Product Code: starshine_CAS164453-64-9
- Purity/Analytical method: >99.0%
-
![CAS 164410-86-0 1-methyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/164410-86-0.gif)
