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CAS 69661-42-3 6-fluoro-2-mercaptoquinazolin-4(3H)-one molecular structure lightbox
CAS RN: 69661-42-3

6-fluoro-2-mercaptoquinazolin-4(3H)-one

  • Product code: SSC-179384
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 69661-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

69661-42-3 / 6-fluoro-2-sulfanylidene-1H-quinazolin-4-one

Standard CAS: 69661-42-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69661-42-3
Multi CAS
Yes
Molecular Formula
C8FH5N2OS
Molecular Weight
196.200000
Exact Mass
196.010662
InChI
InChI=1S/C8H5FN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
InChIKey
GHVBYTWFUWPYDX-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
1.5
Consensus LogP
1.58
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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