8-bromo-9H-purin-6-amine

• ChemBase ID: 58505
• Molecular Formular: C5H4BrN5
• Molecular Mass: 214.02276
• Monoisotopic Mass: 212.96500715
• SMILES: n1cnc2c(c1N)nc([nH]2)Br
• Canonical SMILES: Brc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)
• InChIKey: FVXHPCVBOXMRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-9H-purin-6-amine; 8-bromo-7H-purin-6-amine
• IUPAC Traditional name: 8-bromo-9H-purin-6-amine; 8-bromo-7H-purin-6-amine
• Synonyms: 8-Bromo-9H-purin-6-amine; 6-Amino-8-bromopurine; 8-BROMOADENINE; 8-BroMo-7H-purin-6-aMine

Database IDs

• CAS Number: 6974-78-3
• EC Number: 230-225-1
• MDL Number: MFCD00082518
• PubChem SID: 162063268
• PubChem CID: 81457

CALCULATED PROPERTIES

• Acid pKa: 8.144875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46142957
• LogD (pH = 7.4): 0.42783177
• Log P: 0.4905969
• Molar Refractivity: 45.8443 cm^3
• Polarizability: 16.433836 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02190161

Crystalline

InterBioScreen - BB_NC-0819

Tautomers