CAS RN: 162714-86-5
6-benzylaminopurine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260101 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS162714-86-5
- Purity/Analytical Methods: >99.0%
162714-86-5 / N-benzyl-7H-purin-6-amine;hydrochloride
Basic Information
CAS
162714-86-5
Multi CAS
No
Molecular Formula
C12H12ClN5
Molecular Weight
261.710000
Exact Mass
261.078123
SMILES
C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3.Cl
InChI
InChI=1S/C12H11N5.ClH/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;/h1-5,7-8H,6H2,(H2,13,14,15,16,17);1H
InChIKey
VQVCNMLGIVVDOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.7
TPSA
66.49
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
