2-(chloromethyl)pyrimidin-1-ium-1-olate

• ChemBase ID: 265790
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: [n+]1(c(nccc1)CCl)[O-]
• Canonical SMILES: ClCc1nccc[n+]1[O-]
• InChI: InChI=1S/C5H5ClN2O/c6-4-5-7-2-1-3-8(5)9/h1-3H,4H2
• InChIKey: CQXXFUHHJBPEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrimidin-1-ium-1-olate
• IUPAC Traditional name: 2-(chloromethyl)pyrimidin-1-ium-1-olate
• Synonyms: 2-(chloromethyl)pyrimidin-1-ium-1-olate

Database IDs

• MDL Number: MFCD14705853
• PubChem SID: 164321700
• PubChem CID: 15365402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.52494216
• LogD (pH = 7.4): -0.52494216
• Log P: -0.52494216
• Molar Refractivity: 34.949 cm^3
• Polarizability: 12.768904 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.607

Product Information

• Purity: 95%