CAS RN: 1434128-50-3
Methyl 1-Benzyl-5-broMopyrazole-3-carboxylate
- Product code: SSC-054838
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 0.1g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | -- | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 0.1g | -- | 2 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 1g | -- | 2 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Beijing | Inquiry |
| 5g | -- | 1 In Stock | Shanghai | Inquiry |
| 5g | >97% | 1 In Stock | Hong Kong | Inquiry |
1434128-50-3 / methyl 1-benzyl-5-bromopyrazole-3-carboxylate
Basic Information
CAS
1434128-50-3
Multi CAS
No
Molecular Formula
C12H11BrN2O2
Molecular Weight
295.130000
Exact Mass
294.000390
SMILES
COC(=O)C1=NN(C(=C1)Br)CC2=CC=CC=C2
InChI
InChI=1S/C12H11BrN2O2/c1-17-12(16)10-7-11(13)15(14-10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey
POFVKPQKDSYBEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
66.81
TPSA
44.12
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
3
Consensus LogP
2.56
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
5-(ChloroMethyl)-1-Methylpyrazole Hydrochloride
- CAS RN: 1434128-56-9
- Product Code: SSC-054843
-
Methyl 4,4-DiMethyl-2-oxopyrrolidine-3-carboxylate
- CAS RN: 1434128-57-0
- Product Code: SSC-054844
![CAS 1434128-52-5 2-AMinopyrido[3,4-d]pyriMidin-4(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1434128-52-5.gif)
