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CAS 42760-46-3 7-Nitro-1(3H)-isobenzofuranone molecular structure lightbox
CAS RN: 42760-46-3

7-Nitro-1(3H)-isobenzofuranone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS42760-46-3
  • Purity/Analytical Methods: >99.0%
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42760-46-3 / 7-nitro-3H-2-benzofuran-1-one

Standard CAS: 42760-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42760-46-3
Multi CAS
No
Molecular Formula
C8H5NO4
Molecular Weight
179.130000
Exact Mass
179.021858
InChI
InChI=1S/C8H5NO4/c10-8-7-5(4-13-8)2-1-3-6(7)9(11)12/h1-3H,4H2
InChIKey
BFIGXRQYMBKAIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.22
TPSA
69.44

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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