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CAS 1110727-49-5 2-Benzofurancarboxylic acid, 2,3-dihydro-5-nitro-, ethyl ester molecular structure lightbox
CAS RN: 1110727-49-5

2-Benzofurancarboxylic acid, 2,3-dihydro-5-nitro-, ethyl ester

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  • Product code: starshine_CAS1110727-49-5
  • Purity/Analytical Methods: >99.0%
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1110727-49-5 / ethyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate

Ethyl 5-nitro-2,3-dihydrobenzofuran-2-carboxylate | ethyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate | Ethyl5-nitro-2,3-dihydrobenzofuran-2-carboxylate

Standard CAS: 1110727-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1110727-49-5
Multi CAS
No
Molecular Formula
C11H11NO5
Molecular Weight
237.210000
Exact Mass
237.063722
SMILES
CCOC(=O)C1CC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-5,10H,2,6H2,1H3
InChIKey
WAALXFOGNROGJV-UHFFFAOYSA-N
Synonyms
Ethyl 5-nitro-2,3-dihydrobenzofuran-2-carboxylate ethyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate Ethyl5-nitro-2,3-dihydrobenzofuran-2-carboxylate MFCD09221438 AKOS037648527

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
57.85
TPSA
78.67

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
2
Consensus LogP
1.58
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-3.13

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
2

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