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CAS 2002381-31-7 APS-2-79 molecular structure lightbox
CAS RN: 2002381-31-7

APS-2-79

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251229 100mg In stock Inquiry
Batchno.20250501 10mg In stock Inquiry
Batchno.20250516 25mg In stock Inquiry
Batchno.20250723 50mg In stock Inquiry
Batchno.20250317 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250904 5mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Guangdong, Shandong Inquiry
  • Product code: starshine_CAS2002381-31-7
  • Purity/Analytical Methods: >99.0%
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2002381-31-7 / 6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine;hydrochloride

Standard CAS: 2002381-31-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2002381-31-7
Multi CAS
No
Molecular Formula
C23H22ClN3O3
Molecular Weight
423.900000
Exact Mass
423.134969
SMILES
CC1=C(C=CC(=C1)OC2=CC=CC=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC.Cl
InChI
InChI=1S/C23H21N3O3.ClH/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23;/h4-14H,1-3H3,(H,24,25,26);1H
InChIKey
LIXKSHWZJNNZHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
120.87
TPSA
65.5

LogP / Solubility

WLOGP
5.91
MLOGP
5.23
XLogP3
5.91
Consensus LogP
5.68
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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