6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 30504
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(c2ncc(C(=O)O)cc2)nccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H,(H,13,14)
• InChIKey: QWFKXYLAKWFQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(pyrazol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(1H-Pyrazol-1-yl)pyridine-3-carboxylic acid; 6-(1H-Pyrazol-1-yl)nicotinic acid; 6-(1H-Pyrazol-1-yl)nicotinic acid

Database IDs

• CAS Number: 253315-22-9
• MDL Number: MFCD00140749
• PubChem SID: 160993811
• PubChem CID: 2763614

CALCULATED PROPERTIES

• Acid pKa: 3.802491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6086144
• LogD (pH = 7.4): -2.1688583
• Log P: 1.0934323
• Molar Refractivity: 49.8325 cm^3
• Polarizability: 18.217758 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C; 272 - 274 °C; 272-274°C
• Hydrophobicity(logP): 1.582

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 95%; 97%