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10058-07-8

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Basic Information
CAS No.: 10058-07-8
Name: nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione (1:1)
Molecular Structure:
Molecular Structure of 10058-07-8 (nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione (1:1))
Formula: C21H23N7O4
Molecular Weight: 437.458
Synonyms: nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione (1:1)
Density: g/cm3
Melting Point: 159-160°
Boiling Point: 575.6°Cat760mmHg
Flash Point: 301.9°C
Safety: Moderately toxic by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 136.93000
LogP: 0.78920
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Chemistry

IUPAC Name: 1,3-Dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione; pyridine-3-carboxylic acid
Synonyms of 7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate (CAS NO.10058-07-8): 7-(2-(Piridil)-metilammino-etil)-teofillino nicotinato ; 7-(beta-3'-Picolylaminoaethyl)theophyllin-nicotinat ; Nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridylmethyl)amino)ethyl)-1H-purine-2,6-dione (1:1) ; Theophylline, 7-(2-((3-pyridylmethyl)amino)ethyl)-, nicotinate
CAS NO: 10058-07-8
Molecular Formula: C21H23N7O4
Molecular Weight: 437.4518
Molecular Structure:
EINECS: 233-185-3
H bond acceptors: 8
H bond donors: 1
Freely Rotating Bonds: 5
Polar Surface Area: 74.57 Å2
Flash Point: 301.9 °C
Enthalpy of Vaporization: 86.21 kJ/mol
Boiling Point: 575.6 °C at 760 mmHg
Vapour Pressure: 3E-13 mmHg at 25°C
InChI: InChI=1/C15H18N6O2.C6H5NO2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11;8-6(9)5-2-1-3-7-4-5/h3-5,8,10,17H,6-7,9H2,1-2H3;1-4H,(H,8,9) Copy
InChIKey: DOWFKBHYDXGGML-UHFFFAOYAC
Std. InChI: InChI=1S/C15H18N6O2.C6H5NO2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11;8-6(9)5-2-1-3-7-4-5/h3-5,8,10,17H,6-7,9H2,1-2H3;1-4H,(H,8,9) Copy
Std. InChIKey: DOWFKBHYDXGGML-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 470mg/kg (470mg/kg)   Pharmaceutica Acta Helvetiae. Vol. 48, Pg. 133, 1973.
mouse LD50 oral 2530mg/kg (2530mg/kg)   Pharmaceutica Acta Helvetiae. Vol. 48, Pg. 133, 1973.
rat LD50 oral 3700mg/kg (3700mg/kg)   Gazzetta Medica Italiana. Vol. 132, Pg. 36, 1973.
rat LD50 subcutaneous 2300mg/kg (2300mg/kg)   Gazzetta Medica Italiana. Vol. 132, Pg. 36, 1973.

Safety Profile

Moderately toxic by ingestion, subcutaneous, and intravenous routes. When 7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate (CAS NO.10058-07-8) is heated to decomposition ,it emits toxic fumes of NOx.