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 |
1246922-88-2 / 2-(5-bromopyrimidin-2-yl)oxyethanol
Basic Information
CAS
1246922-88-2
Multi CAS
No
Molecular Formula
C6H7BrN2O2
Molecular Weight
219.040000
Exact Mass
217.969090
SMILES
C1=C(C=NC(=N1)OCCO)Br
InChI
InChI=1S/C6H7BrN2O2/c7-5-3-8-6(9-4-5)11-2-1-10/h3-4,10H,1-2H2
InChIKey
IZOVVFPEDIYGKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.31
TPSA
55.24
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.5
Consensus LogP
0.55
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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