Name: 1,3-Dimethyl-8-phenylxanthine
Brand: SIGMA

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About This Item

Empirical Formula (Hill Notation):

C₁₃H₁₂N₄O₂

CAS Number:

961-45-5

Molecular Weight:

256.26

Beilstein:

261704

MDL number:

MFCD00005582

UNSPSC Code:

12352200

PubChem Substance ID:

24278626

NACRES:

NA.77

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form

crystalline

potency

86 nM K_i for A₁ receptors

color

off-white to light yellow

mp

>300 °C (lit.)

solubility

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

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)

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Biochem/physiol Actions

Selective A₁ adenosine receptor antagonist.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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