CAS RN: 1211515-78-4
2-Ethynyl-4-nitropyridine
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- Product code: starshine_CAS1211515-78-4
- Purity/Analytical Methods: >99.0%
1211515-78-4 / 2-ethynyl-4-nitropyridine
2-ethynyl-4-nitropyridine | MFCD18256369 | 2-ethynyl-4-nitro-pyridine
Basic Information
CAS
1211515-78-4
Multi CAS
No
Molecular Formula
C7H4N2O2
Molecular Weight
148.120000
Exact Mass
148.027277
SMILES
C#CC1=NC=CC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O2/c1-2-6-5-7(9(10)11)3-4-8-6/h1,3-5H
InChIKey
ACBLXJUJZVBWQS-UHFFFAOYSA-N
Synonyms
2-ethynyl-4-nitropyridine
MFCD18256369
2-ethynyl-4-nitro-pyridine
SCHEMBL18376328
BS-52046
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.83
TPSA
56.03
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1
Consensus LogP
0.94
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-2.93
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
![CAS 1211516-09-4 6-BROMO-1H-PYRAZOLO[4,3-B]PYRIDIN-3-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2214508.gif)
