2-ethoxypyridine-3-carboxylic acid

• ChemBase ID: 16418
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: XCMJQQOMGWGGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-ethoxypyridine-3-carboxylic acid
• Synonyms: 2-ethoxynicotinic acid; 2-Ethoxy-nicotinic acid; 2-Ethoxypyridine-3-carboxylic acid; 2-Ethoxynicotinic acid 98%; 2-ethoxypyridine-3-carboxylic acid; 2-Ethoxynicotinic acid; 2-乙氧基烟酸

Database IDs

• CAS Number: 35969-54-1
• MDL Number: MFCD00128788
• PubChem SID: 160979725
• PubChem CID: 2736345

CALCULATED PROPERTIES

• Acid pKa: 4.435314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.105669506
• LogD (pH = 7.4): -1.6553457
• Log P: 1.2067505
• Molar Refractivity: 42.6826 cm^3
• Polarizability: 16.176758 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C
• Hydrophobicity(logP): 1.682

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%