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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
618446-08-5 / pyrimidin-4-ylmethanamine;dihydrochloride
Basic Information
CAS
618446-08-5
Multi CAS
Yes
Molecular Formula
C5H9CL2N3
Molecular Weight
182.050000
Exact Mass
181.017353
InChI
InChI=1S/C5H7N3.2ClH/c6-3-5-1-2-7-4-8-5;;/h1-2,4H,3,6H2;2*1H
InChIKey
OTWVWZYBUZELMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.42
TPSA
51.8
LogP / Solubility
WLOGP
0.78
MLOGP
0.68
XLogP3
0.78
Consensus LogP
0.75
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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