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CAS 936500-99-1 3-(4-AMinophenyl)-6,7-difluoroquinazoline- 2,4(1H,3H)-dione hydrochloride molecular structure lightbox
CAS RN: 936500-99-1

3-(4-AMinophenyl)-6,7-difluoroquinazoline- 2,4(1H,3H)-dione hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS936500-99-1
  • Purity/Analytical Methods: >99.0%
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936500-99-1 / 3-(4-aminophenyl)-6,7-difluoro-1H-quinazoline-2,4-dione;hydrochloride

Standard CAS: 936500-99-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
936500-99-1
Multi CAS
Yes
Molecular Formula
C14H10CLF2N3O2
Molecular Weight
325.700000
Exact Mass
325.042961
InChI
InChI=1S/C14H9F2N3O2.ClH/c15-10-5-9-12(6-11(10)16)18-14(21)19(13(9)20)8-3-1-7(17)2-4-8;/h1-6H,17H2,(H,18,21);1H
InChIKey
UXPZJPWREBBZNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.74
TPSA
80.88

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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