CAS RN: 1563531-47-4
4-bromo-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole
- Product code: SSC-065360
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 | Shenzhen | Inquiry |
1563531-47-4 / 4-bromo-3-methyl-1-(oxan-4-yl)pyrazole
Basic Information
CAS
1563531-47-4
Multi CAS
No
Molecular Formula
C9H13BrN2O
Molecular Weight
245.120000
Exact Mass
244.021130
SMILES
CC1=NN(C=C1Br)C2CCOCC2
InChI
InChI=1S/C9H13BrN2O/c1-7-9(10)6-12(11-7)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3
InChIKey
WFWOJNRIRMVBOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.75
TPSA
27.05
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
1.6
Consensus LogP
1.98
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.58
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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