5-(pyrazin-2-yl)pyridine-2-carboxylic acid

• ChemBase ID: 245880
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: n1c(C(=O)O)ccc(c1)c1nccnc1
• Canonical SMILES: OC(=O)c1ccc(cn1)c1cnccn1
• InChI: InChI=1S/C10H7N3O2/c14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9/h1-6H,(H,14,15)
• InChIKey: UKHFKTCQUPSESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrazin-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrazin-2-yl)pyridine-2-carboxylic acid
• Synonyms: 5-(pyrazin-2-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19622474
• PubChem SID: 164301790
• PubChem CID: 63968157

CALCULATED PROPERTIES

• Acid pKa: 0.9966736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4762039
• LogD (pH = 7.4): -2.9222608
• Log P: -0.5248687
• Molar Refractivity: 51.2357 cm^3
• Polarizability: 20.927221 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.737

Product Information

• Purity: 95%