7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid

• ChemBase ID: 54811
• Molecular Formular: C19H26N6O6
• Molecular Mass: 434.44634
• Monoisotopic Mass: 434.19138258
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(CN(CCO)C)O.C(=O)(c1cnccc1)O
• Canonical SMILES: OC(=O)c1cccnc1.OCCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O)C
• InChI: InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
• InChIKey: GEPMAHVDJHFBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid
• IUPAC Traditional name: niacin xanthinol niacinate
• Synonyms: Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)( methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-p

Database IDs

• CAS Number: 437-74-1
• MDL Number: MFCD00058342
• PubChem SID: 162059574
• PubChem CID: 9912

CALCULATED PROPERTIES

• Acid pKa: 14.381209
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9701657
• LogD (pH = 7.4): -3.3160055
• Log P: -1.847438
• Molar Refractivity: 80.1051 cm^3
• Polarizability: 29.86431 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false