2,3,6,7-tetrahydro-1H-purine-2,6-dione sodium

• ChemBase ID: 132439
• Molecular Formular: C5H4N4NaO2
• Molecular Mass: 175.10063
• Monoisotopic Mass: 175.02319467
• SMILES: c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O.[Na]
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)nc[nH]2.[Na]
• InChI: InChI=1S/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11)
• InChIKey: JFYSPQOGGYXMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7-tetrahydro-1H-purine-2,6-dione sodium
• IUPAC Traditional name: xanthine sodium
• Synonyms: Xanthine sodium salt; 2,6-二羟基嘌呤; 黄嘌呤 钠盐

Database IDs

• CAS Number: 1196-43-6
• MDL Number: MFCD00069699
• PubChem SID: 24902141; 24902137; 162226716
• PubChem CID: 16220115

CALCULATED PROPERTIES

• Acid pKa: 7.954238
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20843261
• LogD (pH = 7.4): -0.30188677
• Log P: -0.2070638
• Molar Refractivity: 36.9219 cm^3
• Polarizability: 12.519744 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dilute NaOH: soluble, clear to slightly hazy

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 20/21/22-68/20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228; H228-H371
• GHS Precautionary statements: P210; P210-P260
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1230 3/PG 2

Product Information

• Purity: ≥99%
• Suitability: cell culture tested
• Impurities: ≤4% methanol