2-methyl-3-nitropyridine hydrochloride

• ChemBase ID: 67577
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(c(cccn1)[N+](=O)[O-])C.Cl
• Canonical SMILES: [O-][N+](=O)c1cccnc1C.Cl
• InChI: InChI=1S/C6H6N2O2.ClH/c1-5-6(8(9)10)3-2-4-7-5;/h2-4H,1H3;1H
• InChIKey: ZLRKGYBGDBXGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitropyridine hydrochloride
• IUPAC Traditional name: 2-methyl-3-nitropyridine hydrochloride
• Synonyms: 2-Methyl-3-nitropyridine hydrochloride; 3-Nitro-2-picoline hydrochloride

Database IDs

• CAS Number: 63585-69-3
• MDL Number: MFCD04114123
• PubChem SID: 162033312
• PubChem CID: 2762799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.826902
• LogD (pH = 7.4): 0.8269274
• Log P: 0.8269277
• Molar Refractivity: 34.8131 cm^3
• Polarizability: 13.108311 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%