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 |
153281-13-1 / 5-(bromomethyl)-2-chloropyrimidine
Basic Information
CAS
153281-13-1
Multi CAS
No
Molecular Formula
C5H4BrClN2
Molecular Weight
207.450000
Exact Mass
205.924640
SMILES
C1=C(C=NC(=N1)Cl)CBr
InChI
InChI=1S/C5H4BrClN2/c6-1-4-2-8-5(7)9-3-4/h2-3H,1H2
InChIKey
ITKTWKRBXCOJDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.67
TPSA
25.78
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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