2-amino-5-bromopyrimidin-4-ol

• ChemBase ID: 43756
• Molecular Formular: C4H4BrN3O
• Molecular Mass: 189.99806
• Monoisotopic Mass: 188.95377376
• SMILES: n1c(c(cnc1N)Br)O
• Canonical SMILES: Nc1ncc(c(n1)O)Br
• InChI: InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)
• InChIKey: PDLZQTZTKDRRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5-bromopyrimidin-4-ol
• Synonyms: 2-Amino-5-bromopyrimidin-4-ol; 2-Amino-5-bromo-4-pyrimidinol

Database IDs

• CAS Number: 61937-71-1
• MDL Number: MFCD09999234
• PubChem SID: 162048519
• PubChem CID: 512016

CALCULATED PROPERTIES

• Acid pKa: 10.965331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9591991
• LogD (pH = 7.4): 0.9591234
• Log P: 0.9592404
• Molar Refractivity: 37.2859 cm^3
• Polarizability: 13.43001 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 285 °C; 284-285°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%