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CAS 24269-96-3 5-[2-(5-Nitro-2-furanyl)ethenyl]-2-furancarboxylic Acid Methyl Ester molecular structure lightbox
CAS RN: 24269-96-3

5-[2-(5-Nitro-2-furanyl)ethenyl]-2-furancarboxylic Acid Methyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260413 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS24269-96-3
  • Purity/Analytical Methods: >99.0%
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24269-96-3 / methyl 5-[2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate

Standard CAS: 24269-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24269-96-3
Multi CAS
No
Molecular Formula
C12H9NO6
Molecular Weight
263.200000
Exact Mass
263.042987
SMILES
COC(=O)C1=CC=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO6/c1-17-12(14)10-6-4-8(18-10)2-3-9-5-7-11(19-9)13(15)16/h2-7H,1H3
InChIKey
YDJPHSNZGRVPCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
64.34
TPSA
95.72

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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