6-bromo-9H-purine

• ChemBase ID: 1925
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: Brc1ncnc2[nH]cnc12
• Canonical SMILES: Brc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: CTGFGRDVWBZYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-9H-purine; 6-bromopurine; 6-bromo-7H-purine
• IUPAC Traditional name: 6-bromo-9H-purine; @bromopurine; purine, 6-bromo-
• Synonyms: 6-bromo-9H-purine; 6-BROMOPURINE; Bromopurine; 6-Bromo-7H-purine; 6-Bromopurine; 6-溴嘌呤

Database IDs

• CAS Number: 767-69-1
• EC Number: 212-187-8
• MDL Number: MFCD00022648; MFCD05618111
• PubChem SID: 160965380; 24846685; 46506278
• PubChem CID: 5287830

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6774797
• LogD (pH = 7.4): 0.6761405
• Log P: 0.6777303
• Molar Refractivity: 40.0504 cm^3
• Polarizability: 15.223715 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.790589

ALOGPS 2.1

• Log P: 0.6
• LOG S: -1.36
• Solubility (Water): 8.73e+00 g/l

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: UO7513000
• 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: 98%
• Empirical Formula (Hill Notation): C5H3BrN4

DETAILS

DrugBank - DB02168

Drug information: experimental

Sigma Aldrich - 104981

Packaging
1, 5 g in glass bottle