2-bromo-6,7-dihydro-1H-purin-6-one

• ChemBase ID: 78487
• Molecular Formular: C5H3BrN4O
• Molecular Mass: 215.00752
• Monoisotopic Mass: 213.94902274
• SMILES: [nH]1c(=O)c2c(nc1Br)nc[nH]2
• Canonical SMILES: Brc1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
• InChIKey: ONXCBJOMYNPZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6,7-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-bromo-1,7-dihydropurin-6-one
• Synonyms: 2-Bromohypoxanthine; 2-Bromo-1,7-dihydro-6H-purin-6-one; 2-Bromohypoxanthine; 2-溴次黄嘌呤

Database IDs

• CAS Number: 87781-93-9
• MDL Number: MFCD03093927
• PubChem SID: 162043254; 24878074
• PubChem CID: 447087

CALCULATED PROPERTIES

• Acid pKa: 7.7254496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32391852
• LogD (pH = 7.4): 0.1802473
• Log P: 0.32620865
• Molar Refractivity: 43.8476 cm^3
• Polarizability: 14.978213 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.); >350°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H3BrN4O

DETAILS

Sigma Aldrich - 535125

Packaging
1 g in glass bottle