![CAS 215874-89-8 1,2,4-Triazolo[3,4-a]phthalazine, 6-chloro-3-(5-Methyl-3-isoxazolyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/215874-89-8.gif)
CAS RN: 215874-89-8
1,2,4-Triazolo[3,4-a]phthalazine, 6-chloro-3-(5-Methyl-3-isoxazolyl)-
- Product code: SSC-103474
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: 1g, 0.1g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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.
215874-89-8 / 3-(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole
Basic Information
CAS
215874-89-8
Multi CAS
No
Molecular Formula
C13H8ClN5O
Molecular Weight
285.690000
Exact Mass
285.041738
SMILES
CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)Cl
InChI
InChI=1S/C13H8ClN5O/c1-7-6-10(18-20-7)13-16-15-12-9-5-3-2-4-8(9)11(14)17-19(12)13/h2-6H,1H3
InChIKey
JPALNVSONHINLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
73.53
TPSA
69.11
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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