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CAS 179688-54-1 4-Chloro-6-acetoxy-7-methoxyquinazoline hydrochloride molecular structure lightbox
CAS RN: 179688-54-1

4-Chloro-6-acetoxy-7-methoxyquinazoline hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250731 50mg / 250mg / 1g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS179688-54-1
  • Purity/Analytical Methods: >99.0%
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179688-54-1 / (4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride

Standard CAS: 179688-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179688-54-1
Multi CAS
No
Molecular Formula
C11H10Cl2N2O3
Molecular Weight
289.110000
Exact Mass
288.006848
SMILES
CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)Cl)OC.Cl
InChI
InChI=1S/C11H9ClN2O3.ClH/c1-6(15)17-10-3-7-8(4-9(10)16-2)13-5-14-11(7)12;/h3-5H,1-2H3;1H
InChIKey
DSYIUUXIRMLRQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.66
TPSA
61.31

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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