CAS RN: 1269293-53-9
1-(4-broMophenyl)-1H-pyrazole-5-carbaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251101 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1269293-53-9
- Purity/Analytical Methods: >99.0%
1269293-53-9 / 2-(4-bromophenyl)pyrazole-3-carbaldehyde
Basic Information
CAS
1269293-53-9
Multi CAS
No
Molecular Formula
C10H7BrN2O
Molecular Weight
251.080000
Exact Mass
249.974180
SMILES
C1=CC(=CC=C1N2C(=CC=N2)C=O)Br
InChI
InChI=1S/C10H7BrN2O/c11-8-1-3-9(4-2-8)13-10(7-14)5-6-12-13/h1-7H
InChIKey
NLGXMTNUVZZUNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.65
TPSA
34.89
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.51
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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