2,6-diamino-5-bromopyrimidin-4-ol

• ChemBase ID: 71403
• Molecular Formular: C4H5BrN4O
• Molecular Mass: 205.0127
• Monoisotopic Mass: 203.9646728
• SMILES: n1c(nc(c(c1O)Br)N)N
• Canonical SMILES: Nc1nc(N)c(c(n1)O)Br
• InChI: InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)
• InChIKey: NLKHCTSHGBTJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-bromopyrimidin-4-ol
• IUPAC Traditional name: 2,6-diamino-5-bromopyrimidin-4-ol
• Synonyms: 2,6-Diamino-5-bromopyrimidin-4-ol; 5-BROMO-2,4-DIAMINO-6-HYDROXYPYRIMIDINE

Database IDs

• CAS Number: 6312-72-7
• MDL Number: MFCD00023262
• PubChem SID: 162036993
• PubChem CID: 80577

CALCULATED PROPERTIES

• Acid pKa: 11.329286
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.72392106
• LogD (pH = 7.4): 0.72471076
• Log P: 0.7247719
• Molar Refractivity: 42.2998 cm^3
• Polarizability: 14.610953 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 257 °C; 256-257°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%

DETAILS

MP Biomedicals - 05205362

MP Biomedicals Rare Chemical collection