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CAS 54687-66-0 3-HYDROXYMETHYL-S-TRIAZOLO[3,4-A]PHTHALAZINE molecular structure lightbox
CAS RN: 54687-66-0

3-HYDROXYMETHYL-S-TRIAZOLO[3,4-A]PHTHALAZINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS54687-66-0
  • Purity/Analytical Methods: >99.0%
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54687-66-0 / [1,2,4]triazolo[3,4-a]phthalazin-3-ylmethanol

Standard CAS: 54687-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54687-66-0
Multi CAS
No
Molecular Formula
C10H8N4O
Molecular Weight
200.200000
Exact Mass
200.069811
InChI
InChI=1S/C10H8N4O/c15-6-9-12-13-10-8-4-2-1-3-7(8)5-11-14(9)10/h1-5,15H,6H2
InChIKey
BZYKRGSMRXJBCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.21
TPSA
63.31

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
0.1
Consensus LogP
0.52
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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