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CAS 16544-67-5 6-(TRIFLUOROMETHYL)QUINAZOLIN-4(3H)-ONE molecular structure lightbox
CAS RN: 16544-67-5

6-(TRIFLUOROMETHYL)QUINAZOLIN-4(3H)-ONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260204 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-072261
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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: ≥95%
  • 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 16544-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

16544-67-5 / 6-(trifluoromethyl)-3H-quinazolin-4-one

Standard CAS: 16544-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16544-67-5
Multi CAS
No
Molecular Formula
C9H5F3N2O
Molecular Weight
214.140000
Exact Mass
214.035397
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=O)NC=N2
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-7-6(3-5)8(15)14-4-13-7/h1-4H,(H,13,14,15)
InChIKey
PTVVXBQQOLLVJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.37
TPSA
45.75

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.65

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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