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CAS 174709-17-2 N-(3-bromophenyl)-7-fluoro-6-nitroquinazolin-4-amine molecular structure lightbox
CAS RN: 174709-17-2

N-(3-bromophenyl)-7-fluoro-6-nitroquinazolin-4-amine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS174709-17-2
  • Purity/Analytical Methods: >99.0%
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174709-17-2 / N-(3-bromophenyl)-7-fluoro-6-nitroquinazolin-4-amine

Standard CAS: 174709-17-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174709-17-2
Multi CAS
No
Molecular Formula
C14H8BrFN4O2
Molecular Weight
363.140000
Exact Mass
361.981470
SMILES
C1=CC(=CC(=C1)Br)NC2=NC=NC3=CC(=C(C=C32)[N+](=O)[O-])F
InChI
InChI=1S/C14H8BrFN4O2/c15-8-2-1-3-9(4-8)19-14-10-5-13(20(21)22)11(16)6-12(10)17-7-18-14/h1-7H,(H,17,18,19)
InChIKey
SPRQBIBULHKTIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.58
TPSA
80.95

LogP / Solubility

WLOGP
4.18
MLOGP
3.7
XLogP3
4
Consensus LogP
3.96
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97

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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