2-benzoylpyrimidine

• ChemBase ID: 246330
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(C(=O)c2ccccc2)ncccn1
• Canonical SMILES: O=C(c1ncccn1)c1ccccc1
• InChI: InChI=1S/C11H8N2O/c14-10(9-5-2-1-3-6-9)11-12-7-4-8-13-11/h1-8H
• InChIKey: KFGGAFBXJXIXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylpyrimidine
• IUPAC Traditional name: 2-benzoylpyrimidine
• Synonyms: 2-benzoylpyrimidine

Database IDs

• MDL Number: MFCD12153432
• PubChem SID: 164302240
• PubChem CID: 10352351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0558589
• LogD (pH = 7.4): 2.0558593
• Log P: 2.0558593
• Molar Refractivity: 52.9587 cm^3
• Polarizability: 20.195675 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%