CAS RN: 514800-96-5
3-(4-BROMO-PYRAZOL-1-YLMETHYL)-4-METHOXY-BENZALDEHYDE
- Product code: SSC-158328
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
514800-96-5 / 3-[(4-bromopyrazol-1-yl)methyl]-4-methoxybenzaldehyde
Basic Information
CAS
514800-96-5
Multi CAS
No
Molecular Formula
BC12H11O2Rn2
Molecular Weight
295.130000
Exact Mass
294.000390
InChI
InChI=1S/C12H11BrN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3
InChIKey
ISRSQWIEFFNTDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
67.41
TPSA
44.12
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2
Consensus LogP
2.25
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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