2-(pyridin-4-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 77759
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: n1c(ncc(c1)C(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C10H7N3O2/c14-10(15)8-5-12-9(13-6-8)7-1-3-11-4-2-7/h1-6H,(H,14,15)
• InChIKey: GTKJGOOMSODGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-4-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Pyridin-4-yl)pyrimidine-5-carboxylic acid; 2-pyrid-4-ylpyrimidine-5-carboxylic acid; 2-Pyridin-4-ylpyrimidine-5-carboxylic acid; 2-pyridin-4-ylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 259807-47-1
• MDL Number: MFCD09863218
• PubChem SID: 162042628
• PubChem CID: 22710213

CALCULATED PROPERTIES

• Acid pKa: 3.9162805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93136066
• LogD (pH = 7.4): -2.5388496
• Log P: 0.3536812
• Molar Refractivity: 63.2327 cm^3
• Polarizability: 20.26538 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 403.5-404.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C10H7N3O2

DETAILS

Sigma Aldrich - CBR00494

Other Notes
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