![CAS 621685-54-9 Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one, 6-(hydroxymethyl)-5-methyl- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/621685-54-9.gif)
CAS RN: 621685-54-9
Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one, 6-(hydroxymethyl)-5-methyl- (9CI)
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.20260505 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS621685-54-9
- Purity/Analytical Methods: >99.0%
621685-54-9 / 6-(hydroxymethyl)-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Basic Information
CAS
621685-54-9
Multi CAS
Yes
Molecular Formula
C8H9N3O2
Molecular Weight
179.180000
Exact Mass
179.069477
InChI
InChI=1S/C8H9N3O2/c1-5-6(3-12)2-11-7(5)8(13)9-4-10-11/h2,4,12H,3H2,1H3,(H,9,10,13)
InChIKey
XOXSCUFAOMGFMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.47
TPSA
70.39
LogP / Solubility
WLOGP
-0.18
MLOGP
-0.16
XLogP3
-0.3
Consensus LogP
-0.21
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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