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Substance Name: Etofylline nicotinate
RN: 13425-39-3
UNII: SN6D1V68DL
InChIKey: ZWIAODBBEZGVPY-UHFFFAOYSA-N

Molecular Formula

  • C15-H15-N5-O4

Molecular Weight

  • 329.3145
 
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Names and Synonyms

Name of Substance

  • Etofylline nicotinate

Synonyms

  • EINECS 236-544-2
  • UNII-SN6D1V68DL

Systematic Name

  • 2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl nicotinate

Registry Numbers

CAS Registry Number

  • 13425-39-3

FDA UNII

  • SN6D1V68DL

System Generated Number

  • 0013425393

Structure Descriptors

InChI

1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3

InChIKey

ZWIAODBBEZGVPY-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCOC(=O)c3cccnc3

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 151-152 deg C   EXP
log P (octanol-water) 0.450 (none)   EST
Water Solubility 2.00E+04 mg/L 100 EXP
Vapor Pressure 1.84E-12 mm Hg 25 EST
Henry's Law Constant 2.93E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.24E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.