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CAS 139004-86-7 4-Pyridinecarboxylicacid,2-methyl-5-nitro-,methylester(9CI) molecular structure lightbox
CAS RN: 139004-86-7

4-Pyridinecarboxylicacid,2-methyl-5-nitro-,methylester(9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS139004-86-7
  • Purity/Analytical Methods: >99.0%
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139004-86-7 / methyl 2-methyl-5-nitropyridine-4-carboxylate

Standard CAS: 139004-86-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139004-86-7
Multi CAS
No
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
SMILES
CC1=CC(=C(C=N1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C8H8N2O4/c1-5-3-6(8(11)14-2)7(4-9-5)10(12)13/h3-4H,1-2H3
InChIKey
CAEZNQXDBVVDLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
46.97
TPSA
82.33

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-3.15

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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