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CAS 1597549-01-3 8-Fluoro-2-mercaptoquinazolin-4(3H)-one 95+% molecular structure lightbox
CAS RN: 1597549-01-3

8-Fluoro-2-mercaptoquinazolin-4(3H)-one 95+%

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1597549-01-3
  • Purity/Analytical Methods: >99.0%
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1597549-01-3 / 8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

Standard CAS: 1597549-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597549-01-3
Multi CAS
No
Molecular Formula
C8H5FN2OS
Molecular Weight
196.200000
Exact Mass
196.010662
SMILES
C1=CC2=C(C(=C1)F)NC(=S)NC2=O
InChI
InChI=1S/C8H5FN2OS/c9-5-3-1-2-4-6(5)10-8(13)11-7(4)12/h1-3H,(H2,10,11,12,13)
InChIKey
OALXNYUCBJSQFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.71
TPSA
48.65

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
1.1
Consensus LogP
1.45
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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