6-hydroxy-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 24237
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1(c(ncc(c1)C(=O)O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1O)C(=O)O
• InChI: InChI=1S/C6H4N2O5/c9-5-4(8(12)13)1-3(2-7-5)6(10)11/h1-2H,(H,7,9)(H,10,11)
• InChIKey: VJMXJGVEVASJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-5-nitropyridine-3-carboxylic acid
• Synonyms: 6-Hydroxy-5-nitronicotinic acid; 6-Hydroxy-5-nitropyridine-3-carboxylic acid; 6-Hydroxy-5-nitronicotinic acid 97%; 6-Hydroxy-5-nitronicotinic acid; 6-Hydroxy-5-nitropyridine-3-carboxylic acid; 2-羟基-3-硝基吡啶-5-羧酸; 6-羟基-5-硝基烟酸

Database IDs

• CAS Number: 6635-31-0
• MDL Number: MFCD02180840
• Beilstein Number: 177986
• PubChem SID: 160987544
• PubChem CID: 243019

CALCULATED PROPERTIES

• Acid pKa: 3.7244616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1313837
• LogD (pH = 7.4): -2.6736138
• Log P: 0.6440327
• Molar Refractivity: 40.7764 cm^3
• Polarizability: 14.571634 Å^3
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-271°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4N2O5

DETAILS

Sigma Aldrich - 669679

Packaging
1 g in poly tube
5 g in poly bottle