(5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one; pyridine-3-carboxamide

• ChemBase ID: 175094
• Molecular Formular: C12H14N2O7
• Molecular Mass: 298.24876
• Monoisotopic Mass: 298.0801008
• SMILES: c1cncc(c1)C(=O)N.C1(=C(O)C(=O)O[C@@H]1C(CO)O)O
• Canonical SMILES: NC(=O)c1cccnc1.OCC([C@H]1OC(=O)C(=C1O)O)O
• InChI: InChI=1S/C6H6N2O.C6H8O6/c7-6(9)5-2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-4H,(H2,7,9);2,5,7-10H,1H2/t;2?,5-/m.1/s1
• InChIKey: JMORAWFVNMGOKQ-NQSOLIBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one; pyridine-3-carboxamide
• IUPAC Traditional name: (5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-5H-furan-2-one; nicotinamide
• Synonyms: L-Ascorbic Acid 3-Pyridinecarboxamide; Ascorbic Acid Nicotinamide Complex; Merpress; NSC 13130; Niacinamide Ascorbate; Nicastubin; Nicastubine; Nicotinamide L-Ascorbate; Nicoscorbine; Nicotinamide Ascorbate; L-Ascorbate Nicotinamide; Vitamin C-Nicotinamide Mixture; Niacinamide Ascorbate

Database IDs

• CAS Number: 1987-71-9
• PubChem SID: 164231004
• PubChem CID: 71750995

CALCULATED PROPERTIES

• Acid pKa: 4.3599176
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• Molar Refractivity: 37.0321 cm^3
• Polarizability: 14.376429 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N407720

Nicotinamide L-Ascorbate is used as a special dietary and nutritional additive.