Basic information
- Name:
Nicastubine
- CAS No.:
1987-71-9
- Molecular Structure:
- Formula:
- C12H14N2O7
- Molecular Weight:
- 298.25
- Synonyms:
- Merpress;L-Ascorbic acid, compd. with 3-pyridinecarboxamide (9CI);L-Ascorbic acid, mixt. with nicotinamide;Vitamin C-nicotinamide mixt.;Niacinamide ascorbate;Nicotinamide ascorbate;Nicoscorbine;Ascorbic acid nicotinamide complex;Nicotinamide, compd. with ascorbic acid (1:1);L-Ascorbic acid, compd. with 3-pyridinecarboxamide;L-Ascorbic acid, compd. with nicotinamide (8CI);L-Ascorbic acid, mixt. with 3-pyridinecarboxamide;L-Ascorbic acid, compd. with nicotinamide;Nicotinamide-ascorbic acid complex;Nicotinamide ascorbate (VAN);(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one; pyridine-3-carboxamide;Ascorbic acid, compd. with nicotinamide (2:1);
- Boiling Point:
- 740.8 °C at 760 mmHg
- Flash Point:
- 401.8 °C
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Specification
The Nicastubine, with CAS registry number 1987-71-9, has the systematic name of pyridine-3-carboxamide - (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (1:1). And the chemical formula of this chemical is Niacinamide ascorbate. And the chemical formula of this chemical is C12H14N2O7.
Physical properties of Nicastubine: (1)# of Rule of 5 Violations: 1; (2)#H bond acceptors: 9; (3)#H bond donors: 6; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 163.2 Å2; (6)Flash Point: 401.8 °C; (7)Enthalpy of Vaporization: 113.4 kJ/mol; (8)Boiling Point: 740.8 °C at 760 mmHg; (9)Vapour Pressure: 4.78E-23 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O\C1=C(/O)C(=O)O[C@@H]1[C@@H](O)CO.NC(=O)c1cccnc1
(2)InChI: InChI=1/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.0/s1
(3)InChIKey: JMORAWFVNMGOKQ-MGMRMFRLBH
(4)Std. 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.0/s1
(5)Std. InChIKey: JMORAWFVNMGOKQ-MGMRMFRLSA-N