2-phenylpyrimidine-4-carbaldehyde

• ChemBase ID: 270938
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(nc(C=O)ccn1)c1ccccc1
• Canonical SMILES: O=Cc1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N2O/c14-8-10-6-7-12-11(13-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: SORDGBNHSLTTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-phenylpyrimidine-4-carbaldehyde
• Synonyms: 2-phenylpyrimidine-4-carbaldehyde

Database IDs

• CAS Number: 1014-07-9
• MDL Number: MFCD10696995
• PubChem SID: 164326848
• PubChem CID: 12930867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8802655
• LogD (pH = 7.4): 2.8802688
• Log P: 2.8802688
• Molar Refractivity: 64.3322 cm^3
• Polarizability: 20.72385 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%; 98%