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93390-81-9

93390-81-9 structural image
Product Name: Caffeine Citrate
Formula: C16H15N2O6P
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form White crystals from acetone
Melting Point 173-176.5 °C
Solubility Mol wt: 406.24. White crystals as the dihydrate from water-ethanol-acetone, mp 220 °C (softens). pH of a saturated aqueous solution: approx 9. Solubility at 25 °C (mg/mL): 142 in water /Disodium salt/

COMPUTED DESCRIPTORS

Molecular Weight 362.27 g/mol
XLogP3 0.6
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 5
Exact Mass 362.06677320 g/mol
Monoisotopic Mass 362.06677320 g/mol
Topological Polar Surface Area 116 Ų
Heavy Atom Count 25
Formal Charge 0
Complexity 547
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Fosphenytoin is an imidazolidine-2,4-dione.