Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
103698-08-4 / methyl 3-nitropyridine-2-carboxylate
methyl 3-nitropyridine-2-carboxylate | methyl 3-nitropicolinate | MFCD09953158
Basic Information
CAS
103698-08-4
Multi CAS
No
Molecular Formula
C7H6N2O4
Molecular Weight
182.130000
Exact Mass
182.032757
SMILES
COC(=O)C1=C(C=CC=N1)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O4/c1-13-7(10)6-5(9(11)12)3-2-4-8-6/h2-4H,1H3
InChIKey
GTYLRDGENQOVTL-UHFFFAOYSA-N
Synonyms
methyl 3-nitropyridine-2-carboxylate
methyl 3-nitropicolinate
MFCD09953158
2-Pyridinecarboxylic acid, 3-nitro-, methyl ester
3-Nitro-2-pyridinecarboxylic acid methyl ester
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
0.9
Consensus LogP
0.79
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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- CAS RN: 103698-10-8
- Product Code: starshine_CAS103698-10-8
- Purity/Analytical method: >99.0%
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