3-Hydroxy-6-methyl-2-nitropyridine - CAS 15128-90-2
Catalog: |
BB010649 |
Product Name: |
3-Hydroxy-6-methyl-2-nitropyridine |
CAS: |
15128-90-2 |
Synonyms: |
6-methyl-2-nitropyridin-3-ol |
IUPAC Name: | 6-methyl-2-nitropyridin-3-ol |
Description: | 3-Hydroxy-6-methyl-2-nitropyridine was used in the synthesis of 3-methoxy-6-methyl-2-nitropyridine.Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT). |
Molecular Weight: | 154.12 |
Molecular Formula: | C6H6N2O3 |
Canonical SMILES: | CC1=NC(=C(C=C1)O)[N+](=O)[O-] |
InChI: | InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3 |
InChI Key: | WZMGQHIBXUAYGS-UHFFFAOYSA-N |
Boiling Point: | 370.4 °C at 760 mmHg |
Melting Point: | 106-107 °C (lit.) |
Purity: | 95 % |
Density: | 1.411 g/cm3 |
Appearance: | Yellow fine crystalline powder |
MDL: | MFCD00006259 |
LogP: | 1.52700 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-108640870-A | A method of synthesis 6- bromomethyl -3- methoxyl group -2- nitropyridines | 20180412 |
AU-2017315572-A1 | Fused heterocyclic derivative, preparation method therefor and medical use thereof | 20160823 |
EP-3505517-A1 | Fused heterocyclic derivative, preparation method therefor and medical use thereof | 20160823 |
US-2019185472-A1 | Fused heterocyclic derivatives, their preparation methods thereof and medical uses thereof | 20160823 |
WO-2018036414-A1 | Fused heterocyclic derivative, preparation method therefor and medical use thereof | 20160823 |
PMID | Publication Date | Title | Journal |
22658996 | 20121001 | Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 156 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 154.03784206 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 154.03784206 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 78.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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