3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 265596
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1c(nc(c(c1O)CCC(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1O)c1ccccn1
• InChI: InChI=1S/C13H13N3O3/c1-8-9(5-6-11(17)18)13(19)16-12(15-8)10-4-2-3-7-14-10/h2-4,7H,5-6H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: HAKZQBIYSLCGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[4-hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidin-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD13339850
• PubChem SID: 164321506
• PubChem CID: 47002463

CALCULATED PROPERTIES

• Acid pKa: 3.6267135
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.29167745
• LogD (pH = 7.4): -1.2059647
• Log P: 2.1678905
• Molar Refractivity: 78.399 cm^3
• Polarizability: 26.356485 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%