Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 0.1g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 3 In Stock | Hong Kong | Inquiry |
1557875-06-5 / 5-bromo-2-(2,2-difluoroethoxy)pyrimidine
Basic Information
CAS
1557875-06-5
Multi CAS
No
Molecular Formula
C6H5BrF2N2O
Molecular Weight
239.020000
Exact Mass
237.955330
SMILES
C1=C(C=NC(=N1)OCC(F)F)Br
InChI
InChI=1S/C6H5BrF2N2O/c7-4-1-10-6(11-2-4)12-3-5(8)9/h1-2,5H,3H2
InChIKey
MLYBHGMRHXYECK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
41.23
TPSA
35.01
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.84
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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