1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 104094
• Molecular Formular: C10H6N4O2
• Molecular Mass: 214.18024
• Monoisotopic Mass: 214.04907545
• SMILES: O=c1[nH]c(=O)c2c([nH]1)nc1ccccc1n2
• Canonical SMILES: O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1
• InChI: InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
• InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: alloxazine
• Synonyms: Benzo[g]pteridine-2,4(1H,3H)-dione; Isoalloxazine; Benzo[g]pteridine-2,4[1H,3H]-dione; ALLOXAZINE; Alloxazine; 异咯肼; 苯并[g]蝶啶-2,4(1H,3H)-二酮; 咯肼

Database IDs

• CAS Number: 490-59-5
• EC Number: 207-714-3
• MDL Number: MFCD00005020
• PubChem SID: 24277695; 24890699; 162091408
• PubChem CID: 5372720

CALCULATED PROPERTIES

• Acid pKa: 8.799832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7028726
• LogD (pH = 7.4): 1.6863317
• Log P: 1.703088
• Molar Refractivity: 55.11 cm^3
• Polarizability: 21.232388 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dilute aqueous acid: insoluble; dilute aqueous base: soluble4 mg/mL; DMSO: soluble11 mg/mL; ethanol: insoluble; H2O: insoluble
• Apperance: yellow

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Pharmacology Properties

• Gene Information: human ... ADORA1(134), ADORA2A(135), ADORA2B(136)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H6N4O2

DETAILS

MP Biomedicals - 05204518

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154728

(Benzo[g]pteridine-2,4[1H,3H]-dione) Crystalline An A2b adenosine receptor antagonist.

Sigma Aldrich - A242

Biochem/physiol Actions
选择性 A2B 腺苷受体拮抗剂。

Sigma Aldrich - A28651

Packaging
1, 5 g in glass bottle