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CAS 23136-39-2 2-ACETYL-5-NITROBENZO[B]FURAN molecular structure lightbox
CAS RN: 23136-39-2

2-ACETYL-5-NITROBENZO[B]FURAN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23136-39-2
  • Purity/Analytical Methods: >99.0%
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23136-39-2 / 1-(5-nitro-1-benzofuran-2-yl)ethanone

Standard CAS: 23136-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23136-39-2
Multi CAS
No
Molecular Formula
C10H7NO4
Molecular Weight
205.170000
Exact Mass
205.037508
SMILES
CC(=O)C1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3
InChIKey
RMXFQPLULZFJMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.87
TPSA
73.35

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

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

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