CAS RN: 169287-67-6
2-Amino-6-chloro-9H-purine-9-acetic acid benzyl ester, 95%(HPLC)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250321 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA926948
169287-67-6 / benzyl 2-(2-amino-6-chloropurin-9-yl)acetate
Basic Information
CAS
169287-67-6
Multi CAS
No
Molecular Formula
C14H12ClN5O2
Molecular Weight
317.730000
Exact Mass
317.067952
SMILES
C1=CC=C(C=C1)COC(=O)CN2C=NC3=C2N=C(N=C3Cl)N
InChI
InChI=1S/C14H12ClN5O2/c15-12-11-13(19-14(16)18-12)20(8-17-11)6-10(21)22-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,16,18,19)
InChIKey
XZDISFROISVPPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
80.98
TPSA
95.92
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2.2
Consensus LogP
1.87
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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