6-hydroxy-9H-purin-1-ium-1-olate

• ChemBase ID: 139895
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: c1[nH]c2c(n1)c([n+](cn2)[O-])O
• Canonical SMILES: [O-][n+]1cnc2c(c1O)nc[nH]2
• InChI: InChI=1S/C5H4N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2,10H,(H,6,7,8)
• InChIKey: CTDZUHPRCRCVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-9H-purin-1-ium-1-olate
• IUPAC Traditional name: 6-hydroxy-9H-purin-1-ium-1-olate
• Synonyms: Hypoxanthine 1-oxide; 次黄嘌呤 1-氧化物

Database IDs

• CAS Number: 5167-14-6
• EC Number: 225-952-6
• PubChem SID: 162234142; 24879702
• PubChem CID: 78847

CALCULATED PROPERTIES

• Acid pKa: 5.717235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5070003
• LogD (pH = 7.4): -2.588951
• Log P: -1.3085687
• Molar Refractivity: 35.7889 cm^3
• Polarizability: 13.407591 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-253 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C5H4N4O2

DETAILS

Sigma Aldrich - 557889

Packaging
25 g in glass bottle