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: ＞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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
189003-02-9 / 4-(4,6-difluoropyrimidin-2-yl)morpholine
Basic Information
CAS
189003-02-9
Multi CAS
No
Molecular Formula
C8H9F2N3O
Molecular Weight
201.170000
Exact Mass
201.071368
SMILES
C1COCCN1C2=NC(=CC(=N2)F)F
InChI
InChI=1S/C8H9F2N3O/c9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h5H,1-4H2
InChIKey
LYPCALKMNKGFTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
44.98
TPSA
38.25
LogP / Solubility
WLOGP
0.59
MLOGP
0.52
XLogP3
1.2
Consensus LogP
0.77
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.53
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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