2-chloro-4-methyl-3-nitropyridine

• ChemBase ID: 67998
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(c(ccn1)C)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(C)ccnc1Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
• InChIKey: JHARVUVBTAAPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-3-nitropyridine
• IUPAC Traditional name: 2-chloro-4-methyl-3-nitropyridine
• Synonyms: 2-Chloro-4-methyl-3-nitropyridine; 2-Chloro-4-methyl-3-nitropyridine; 2-Chloro-3-nitro-4-methylpyridine; NSC 402977; 2-Chloro-3-nitro-4-picoline; 2-Chloro-4-methyl-3-nitropyridine 98+%; 2-氯-4-甲基-3-硝基吡啶

Database IDs

• CAS Number: 23056-39-5
• MDL Number: MFCD00012347
• PubChem SID: 162033730; 24858367
• PubChem CID: 345363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0332007
• LogD (pH = 7.4): 2.0332007
• Log P: 2.0332007
• Molar Refractivity: 41.1289 cm^3
• Polarizability: 15.152102 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Solid
• Melting Point: 47-49°C; 50 - 52°C; 51-53 °C(lit.); 51-53°C; 52-54°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Hydrophobicity(logP): 1.508

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Store under Argon; Hygroscopic; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-37/39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H5ClN2O2

DETAILS

Sigma Aldrich - 304360

Packaging
1 g in glass bottle

Toronto Research Chemicals - C369145

A cyclopropyldipyridodiazepinone derivative for use as non-nucleoside reverse transcriptase inhibitors.

REFERENCES

• Couture, R., et al.: Eur. J. Pharmacol., 429, 161 ( 2001), Kuduk, S., et al.: J. Med. Chem., 47, 6439 (2004)
• Feng, D., et al.: Bioorg. Med. Chem. Lett., 15, 2385 (2004)