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CAS 103698-10-8 Methyl 3-nitroisonicotinate molecular structure lightbox
CAS RN: 103698-10-8

Methyl 3-nitroisonicotinate

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Batchno.20260414 1g In stock Inquiry
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  • Product code: starshine_CAS103698-10-8
  • Purity/Analytical Methods: >99.0%
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103698-10-8 / methyl 3-nitropyridine-4-carboxylate

methyl 3-nitroisonicotinate | methyl 3-nitropyridine-4-carboxylate | MFCD16657194

Standard CAS: 103698-10-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103698-10-8
Multi CAS
Yes
Molecular Formula
C7H6N2O4
Molecular Weight
182.130000
Exact Mass
182.032757
SMILES
COC(=O)C1=C(C=NC=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O4/c1-13-7(10)5-2-3-8-4-6(5)9(11)12/h2-4H,1H3
InChIKey
VFZBLITUPLITGH-UHFFFAOYSA-N
Synonyms
methyl 3-nitroisonicotinate methyl 3-nitropyridine-4-carboxylate MFCD16657194 4-pyridinecarboxylic acid, 3-nitro-, methyl ester Methyl 3-nitroisonicotinoate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
42.23
TPSA
82.33

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
0.5
Consensus LogP
0.65
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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