2-hydroxypropanoic acid; 6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 287660
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: N#Cc1cc(c2ccncc2)c(C)[nH]c1=O.CC(O)C(=O)O
• Canonical SMILES: OC(=O)C(O)C.N#Cc1cc(c2ccncc2)c([nH]c1=O)C
• InChI: InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)
• InChIKey: VWUPWEAFIOQCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanoic acid; 6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: lactic acid; milrinone
• Synonyms: Milrinone lactate

Database IDs

• CAS Number: 100286-97-3
• PubChem SID: 180673191
• PubChem CID: 172293

CALCULATED PROPERTIES

• Acid pKa: 7.536811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2525552
• LogD (pH = 7.4): 0.12443696
• Log P: 0.3290194
• Molar Refractivity: 61.1381 cm^3
• Polarizability: 22.2292 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%