Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
1601138-09-3 / 8-(2,2,2-trifluoroethyl)-7H-purin-6-amine
Basic Information
CAS
1601138-09-3
Multi CAS
No
Molecular Formula
C7H6F3N5
Molecular Weight
217.150000
Exact Mass
217.057530
SMILES
C1=NC(=C2C(=N1)N=C(N2)CC(F)(F)F)N
InChI
InChI=1S/C7H6F3N5/c8-7(9,10)1-3-14-4-5(11)12-2-13-6(4)15-3/h2H,1H2,(H3,11,12,13,14,15)
InChIKey
ZULXGRLCXKUHTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.86
TPSA
80.48
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
2.1
Consensus LogP
1.35
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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