4-chloro-2-phenyl-6-(piperidin-1-yl)pyrimidine

• ChemBase ID: 42886
• Molecular Formular: C15H16ClN3
• Molecular Mass: 273.76064
• Monoisotopic Mass: 273.10327521
• SMILES: n1c(cc(nc1c1ccccc1)Cl)N1CCCCC1
• Canonical SMILES: Clc1cc(nc(n1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C15H16ClN3/c16-13-11-14(19-9-5-2-6-10-19)18-15(17-13)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
• InChIKey: DCEZBJWEWQNVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenyl-6-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-phenyl-6-(piperidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-2-phenyl-6-piperidinopyrimidine

Database IDs

• MDL Number: MFCD00754197
• PubChem SID: 162047649
• PubChem CID: 1101910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.877852
• LogD (pH = 7.4): 4.8797183
• Log P: 4.879742
• Molar Refractivity: 90.8836 cm^3
• Polarizability: 30.362385 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%