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

• ChemBase ID: 44008
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: n1c(c(C(=O)O)cnc1c1ncccc1)O
• Canonical SMILES: OC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C10H7N3O3/c14-9-6(10(15)16)5-12-8(13-9)7-3-1-2-4-11-7/h1-5H,(H,15,16)(H,12,13,14)
• InChIKey: XIXAYTYRVOIVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Hydroxy-2-(2-pyridinyl)-5-pyrimidinecarboxylicacid; 4-hydroxy-2-(2-pyridinyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 56406-45-2
• MDL Number: MFCD11100252
• PubChem SID: 162048771
• PubChem CID: 21524402

CALCULATED PROPERTIES

• Acid pKa: 3.5597243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18220262
• LogD (pH = 7.4): -1.2775239
• Log P: 2.1204357
• Molar Refractivity: 65.1551 cm^3
• Polarizability: 20.920813 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 330 (dec) °C; 330°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%