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 | Shanghai | Inquiry |
171408-73-4 / 2,5-dibromo-4-methylpyrimidine
Basic Information
CAS
171408-73-4
Multi CAS
No
Molecular Formula
C5H4Br2N2
Molecular Weight
251.910000
Exact Mass
251.872070
SMILES
CC1=NC(=NC=C1Br)Br
InChI
InChI=1S/C5H4Br2N2/c1-3-4(6)2-8-5(7)9-3/h2H,1H3
InChIKey
IRPNRIMHCGWJMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
Molar refractivity
42.17
TPSA
25.78
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-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
