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CAS 147750-20-7 2-Trifluoromethyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one molecular structure lightbox
CAS RN: 147750-20-7

2-Trifluoromethyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS147750-20-7
  • Purity/Analytical Methods: >99.0%
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147750-20-7 / 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

Standard CAS: 147750-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147750-20-7
Multi CAS
No
Molecular Formula
C9H9F3N2O
Molecular Weight
218.180000
Exact Mass
218.066697
SMILES
C1CCC2=C(C1)C(=O)NC(=N2)C(F)(F)F
InChI
InChI=1S/C9H9F3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H2,(H,13,14,15)
InChIKey
BCJOPFSBBJDRPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.56
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.5
TPSA
45.75

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.6
Consensus LogP
1.58
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately 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)
-2.87

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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