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CAS 612501-80-1 4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl acetate hydrochloride molecular structure lightbox
CAS RN: 612501-80-1

4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl acetate hydrochloride

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260111 1g In stock Shanghai Inquiry
Batchno.20260524 1g / 5g / 25g / 100g Out of stock 8-10 business days Inquiry
Batchno.20260624 25g Out of stock Inquiry
Batchno.20250629 5g Out of stock Inquiry
  • Product code: starshine_CAS612501-80-1
  • Purity/Analytical Methods: >99.0%
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612501-80-1 / [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;hydrochloride

Standard CAS: 612501-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
612501-80-1
Multi CAS
No
Molecular Formula
C17H14CL2FN3O3
Molecular Weight
398.200000
Exact Mass
397.039625
InChI
InChI=1S/C17H13ClFN3O3.ClH/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);1H
InChIKey
RLTHSYZYTIYDTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
99.34
TPSA
73.34

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
4.52
Consensus LogP
4.35
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble

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)
-1.94

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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