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P2278

1,3-Dimethyl-8-phenylxanthine

crystalline

Synonym(s):

8-Phenyltheophylline

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About This Item

Empirical Formula (Hill Notation):
C13H12N4O2
CAS Number:
961-45-5
Molecular Weight:
256.26
UNSPSC Code:
12352200
NACRES:
NA.77
PubChem Substance ID:
24278626
MDL number:
MFCD00005582
Beilstein/REAXYS Number:
261704
Form:
crystalline
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form

crystalline

potency

86 nM Ki for A1 receptors

color

off-white to light yellow

mp

>300 °C (lit.)

solubility

aqueous base: moderately soluble (Solutions should be stored at 4 °C.), ethanol: moderately soluble (Solutions should be stored at 4 °C.), H2O: slightly soluble

SMILES string

CN1C(=O)N(C)c2nc([nH]c2C1=O)-c3ccccc3

InChI

1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)

InChI key

PJFMAVHETLRJHJ-UHFFFAOYSA-N

Gene Information

human ... ADORA1(134), ADORA2B(136), ADORA3(140)
rat ... Adora1(29290), Adora2a(25369), Adora2b(29316)

Biochem/physiol Actions

Selective A1 adenosine receptor antagonist.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

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