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CAS 1360430-70-1 N-(3-Chloro-4-fluorophenyl)-7-ethoxy-6-nitro-4-quinazolinamine molecular structure lightbox
CAS RN: 1360430-70-1

N-(3-Chloro-4-fluorophenyl)-7-ethoxy-6-nitro-4-quinazolinamine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250615 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1360430-70-1
  • Purity/Analytical Methods: >99.0%
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1360430-70-1 / N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-nitroquinazolin-4-amine

Standard CAS: 1360430-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360430-70-1
Multi CAS
No
Molecular Formula
C16H12ClFN4O3
Molecular Weight
362.740000
Exact Mass
362.058196
SMILES
CCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClFN4O3/c1-2-25-15-7-13-10(6-14(15)22(23)24)16(20-8-19-13)21-9-3-4-12(18)11(17)5-9/h3-8H,2H2,1H3,(H,19,20,21)
InChIKey
JMGHGGXIWOGJQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.05
TPSA
90.18

LogP / Solubility

WLOGP
4.47
MLOGP
3.96
XLogP3
4.3
Consensus LogP
4.24
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

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)
-1.76

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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