4-amino-5-bromo-1,2-dihydropyrimidin-2-one

• ChemBase ID: 151285
• Molecular Formular: C4H4BrN3O
• Molecular Mass: 189.99806
• Monoisotopic Mass: 188.95377376
• SMILES: c1c(c(nc(=O)[nH]1)N)Br
• Canonical SMILES: Nc1nc(=O)[nH]cc1Br
• InChI: InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
• InChIKey: QFVKLKDEXOWFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-bromo-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-5-bromo-1H-pyrimidin-2-one
• Synonyms: 4-Amino-5-bromo-2-hydroxypyrimidine; 5-Bromocytosine; 4-Amino-5-bromopyrimidin-2(1H)-one; 4-氨基-5-溴-2-羟基嘧啶; 5-溴胞嘧啶

Database IDs

• CAS Number: 2240-25-7
• EC Number: 218-806-8
• MDL Number: MFCD00056025
• Beilstein Number: 127286
• PubChem SID: 24849050; 162245441
• PubChem CID: 75233

CALCULATED PROPERTIES

• Acid pKa: 8.702084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41231441
• LogD (pH = 7.4): -0.4307484
• Log P: -0.41207254
• Molar Refractivity: 35.5578 cm^3
• Polarizability: 13.280217 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C4H4BrN3O

DETAILS

Sigma Aldrich - 150649

Packaging
1 g in glass bottle