2-(piperidin-1-yl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803660
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1c(nc(nc1)N1CCCCC1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)N1CCCCC1
• InChI: InChI=1S/C10H13N3O/c14-8-9-4-5-11-10(12-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
• InChIKey: CVWSXJLCNRLRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(PIPERIDIN-1-YL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0738912
• LogD (pH = 7.4): 2.0739758
• Log P: 2.073977
• Molar Refractivity: 55.4377 cm^3
• Polarizability: 20.06949 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%