6-bromo-9H-purin-2-amine

• ChemBase ID: 151881
• Molecular Formular: C5H4BrN5
• Molecular Mass: 214.02276
• Monoisotopic Mass: 212.96500715
• SMILES: c1[nH]c2c(n1)c(nc(n2)N)Br
• Canonical SMILES: Nc1nc(Br)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H4BrN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
• InChIKey: HPGBGNVPUMCKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-9H-purin-2-amine; 6-bromo-7H-purin-2-amine
• IUPAC Traditional name: 6-bromo-9H-purin-2-amine; 6-bromo-7H-purin-2-amine
• Synonyms: 2-Amino-6-bromopurine; 6-BroMo-7H-purin-2-aMine; 2-氨基-6-溴嘌呤

Database IDs

• CAS Number: 82499-03-4
• MDL Number: MFCD01321309
• PubChem SID: 24871103; 162246027
• PubChem CID: 6101139

CALCULATED PROPERTIES

• Acid pKa: 10.108275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48499098
• LogD (pH = 7.4): 0.48436847
• Log P: 0.4851329
• Molar Refractivity: 46.317 cm^3
• Polarizability: 16.399231 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >350 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4BrN5

DETAILS

Sigma Aldrich - 475254

Packaging
1, 5 g in glass bottle