6,7-dihydro-3H-purine-6-selone

• ChemBase ID: 153396
• Molecular Formular: C5H5N4Se
• Molecular Mass: 200.08
• Monoisotopic Mass: 200.96794218
• SMILES: c1[nH]c2c(n1)[nH]cnc2=[SeH]
• Canonical SMILES: [SeH]=c1nc[nH]c2c1[nH]cn2
• InChI: InChI=1S/C5H4N4Se/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
• InChIKey: NGMMEPMKKHBFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydro-3H-purine-6-selone
• IUPAC Traditional name: 3,7-dihydropurine-6-selone
• Synonyms: Selenohypoxanthine; 6-Selenopurine

Database IDs

• CAS Number: 5270-30-4
• EC Number: 226-088-2
• MDL Number: MFCD00056943
• PubChem SID: 162247535; 24899576
• PubChem CID: 6335195

CALCULATED PROPERTIES

• Acid pKa: 9.498907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21017726
• LogD (pH = 7.4): -0.21218804
• Log P: -0.2085
• Molar Refractivity: 47.4838 cm^3
• Polarizability: 12.5185 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C5H4N4Se