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

• ChemBase ID: 297350
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: c1c(c(=O)nc[nH]1)Br
• Canonical SMILES: Brc1c[nH]cnc1=O
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: CLJIGLPOBRSBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 4(1H)-pyrimidinone, 5-bromo-
• Synonyms: 5-Bromopyrimidin-4(1H)-one

Database IDs

• CAS Number: 19808-30-1
• EC Number: 243-334-4
• MDL Number: MFCD09701451
• PubChem SID: 180682881
• PubChem CID: 88256

CALCULATED PROPERTIES

• Acid pKa: 10.260232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07329927
• LogD (pH = 7.4): -0.07383824
• Log P: -0.07329238
• Molar Refractivity: 32.2685 cm^3
• Polarizability: 12.104855 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%