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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
205672-19-1 / 5-bromo-2-chloro-4-phenylmethoxypyrimidine
Basic Information
CAS
205672-19-1
Multi CAS
No
Molecular Formula
C11H8BrClN2O
Molecular Weight
299.550000
Exact Mass
297.950850
SMILES
C1=CC=C(C=C1)COC2=NC(=NC=C2Br)Cl
InChI
InChI=1S/C11H8BrClN2O/c12-9-6-14-11(13)15-10(9)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
PFOACTPILUWRCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
65.52
TPSA
35.01
LogP / Solubility
WLOGP
3.47
MLOGP
3.07
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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