9-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 152703
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: Cn1cnc2c1[nH]c(=O)[nH]c2=O
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)n(C)cn2
• InChI: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)
• InChIKey: DHNIKYWYTSMDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: methylxanthine
• Synonyms: 2,6-Dihydroxy-9-methylpurine; 9-Methylxanthine; 2,6-二羟基-9-甲基嘌呤; 9-甲基黄嘌呤

Database IDs

• CAS Number: 1198-33-0
• EC Number: 214-831-3
• MDL Number: MFCD00042774
• Beilstein Number: 170467
• PubChem SID: 24885969; 162246846
• PubChem CID: 70975

CALCULATED PROPERTIES

• Acid pKa: 9.05775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.022826925
• LogD (pH = 7.4): -0.032042768
• Log P: -0.022705045
• Molar Refractivity: 40.5089 cm^3
• Polarizability: 14.248599 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Adora1(29290), Adora2a(25369)

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C6H6N4O2

DETAILS

Sigma Aldrich - 69725

Packaging
1 g in glass bottle