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CAS 740081-22-5 4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate molecular structure lightbox
CAS RN: 740081-22-5

4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS740081-22-5
  • Purity/Analytical Methods: >99.0%
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740081-22-5 / [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate

Standard CAS: 740081-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
740081-22-5
Multi CAS
No
Molecular Formula
C17H13CLFN3O3
Molecular Weight
361.800000
Exact Mass
361.062947
InChI
InChI=1S/C17H13ClFN3O3/c1-9(23)25-15-6-10-13(7-14(15)24-2)20-8-21-17(10)22-12-5-3-4-11(18)16(12)19/h3-8H,1-2H3,(H,20,21,22)
InChIKey
YJNQYSVKLRFVQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.09
TPSA
73.34

LogP / Solubility

WLOGP
4.1
MLOGP
3.63
XLogP3
3.9
Consensus LogP
3.88
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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