methyl 6-hydroxy-5-nitropyridine-3-carboxylate

• ChemBase ID: 89171
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: n1cc(cc(c1O)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1O)C(=O)OC
• InChI: InChI=1S/C7H6N2O5/c1-14-7(11)4-2-5(9(12)13)6(10)8-3-4/h2-3H,1H3,(H,8,10)
• InChIKey: ILGFGEIQCLRIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-hydroxy-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-hydroxy-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 6-hydroxy-5-nitropyridine-3-carboxylate; 2-Hydroxy-5-(methoxycarbonyl)-3-nitropyridine; Methyl 6-hydroxy-5-nitronicotinate; 6-Hydroxy-5-nitro-3-carbonsäure-methylester; 6-Hydroxy-5-nitronicotinic acid methyl ester; Methyl 6-hydroxy-5-nitronicotinate; Methyl 6-hydroxy-5-nitropyridine-3-carboxylate; 6-羟基-5-硝基烟酸甲酯; 甲基6-羟基-5-硝基烟酸酯; 6-羟基-5-硝基吡啶-3-甲酸甲酯

Database IDs

• CAS Number: 222970-61-8
• MDL Number: MFCD10699641
• Beilstein Number: 195801
• PubChem SID: 162076054
• PubChem CID: 15906357

CALCULATED PROPERTIES

• Acid pKa: 7.5325303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98599756
• LogD (pH = 7.4): 0.75657344
• Log P: 0.98992676
• Molar Refractivity: 45.5455 cm^3
• Polarizability: 16.588049 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥96.5% (HPLC); 97%
• Empirical Formula (Hill Notation): C7H6N2O5

DETAILS

Sigma Aldrich - 669784

Packaging
5 g in glass bottle