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CAS 220444-99-5 1H-2-Benzopyran,7-chloro-3,4-dihydro-1-(4-nitrophenyl)- molecular structure lightbox
CAS RN: 220444-99-5

1H-2-Benzopyran,7-chloro-3,4-dihydro-1-(4-nitrophenyl)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260504 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS220444-99-5
  • Purity/Analytical Methods: >99.0%
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220444-99-5 / 7-chloro-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene

Standard CAS: 220444-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220444-99-5
Multi CAS
No
Molecular Formula
C15H12ClNO3
Molecular Weight
289.710000
Exact Mass
289.050571
SMILES
C1COC(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H12ClNO3/c16-12-4-1-10-7-8-20-15(14(10)9-12)11-2-5-13(6-3-11)17(18)19/h1-6,9,15H,7-8H2
InChIKey
SQIJUBRIDNBRQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.05
TPSA
52.37

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

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

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