CAS RN: 2381044-50-2
5-Chloro-2-(4-methoxybenzyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
- Product code: SSC-115979
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: 0.1g, 1g, 5g, 10g, 25g, 100g, 0.25g, 1000g
- Available purity: >95%
- Inventory rows with stock: 14
- 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 |
|---|---|---|---|---|
| 0.1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 5 In Stock | Beijing | Inquiry |
| 1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 5 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 5 In Stock | Beijing | Inquiry |
| 10g | -- | 5 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 5 In Stock | Shanghai | Inquiry |
| 25g | -- | 5 In Stock | Beijing | Inquiry |
| 25g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 100g | -- | 2 In Stock | Shenzhen | Inquiry |
| 100g | >95% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 1 In Stock | Hong Kong | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
2381044-50-2 / 5-chloro-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
Basic Information
CAS
2381044-50-2
Multi CAS
No
Molecular Formula
C13H10ClF3N2O2
Molecular Weight
318.680000
Exact Mass
318.038290
SMILES
COC1=CC=C(C=C1)CN2C(=O)C(=C(C=N2)Cl)C(F)(F)F
InChI
InChI=1S/C13H10ClF3N2O2/c1-21-9-4-2-8(3-5-9)7-19-12(20)11(13(15,16)17)10(14)6-18-19/h2-6H,7H2,1H3
InChIKey
AHVXSXIRGLKYSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.61
TPSA
44.12
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
2.7
Consensus LogP
2.77
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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