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7464-14-4 molecular structure
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5-methyl-3-nitropyridin-2-ol

ChemBase ID: 89921
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C)[N+](=O)[O-])O
Canonical SMILES:
Cc1cnc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)6(9)7-3-4/h2-3H,1H3,(H,7,9)
InChIKey:
QAINEQVHSHARMD-UHFFFAOYSA-N

Cite this record

CBID:89921 http://www.chembase.cn/molecule-89921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-nitropyridin-2-ol
IUPAC Traditional name
5-methyl-3-nitropyridin-2-ol
Synonyms
2-Hydroxy-5-methyl-3-nitropyridine
2-Hydroxy-5-methyl-3-nitropyridine
5-Methyl-3-nitropyridin-2-ol
2-Hydroxy-5-methyl-3-nitropyridine 98%
5-methyl-3-nitropyridin-2-ol
2-羟基-5-甲基-3-硝基吡啶
CAS Number
7464-14-4
MDL Number
MFCD02070021
PubChem SID
24879238
162076776
PubChem CID
345643

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.040232  H Acceptors
H Donor LogD (pH = 5.5) 1.499748 
LogD (pH = 7.4) 1.4901978  Log P 1.4998711 
Molar Refractivity 37.5572 cm3 Polarizability 13.786222 Å3
Polar Surface Area 76.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 °C (dec.)(lit.) expand Show data source
242-244°C expand Show data source
247 - 249°C expand Show data source
Hydrophobicity(logP)
1.451 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551910 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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