4,6-dichloro-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 243284
• Molecular Formular: C9H5Cl2N3
• Molecular Mass: 226.0621
• Monoisotopic Mass: 224.98605254
• SMILES: c1(nc(cc(n1)Cl)Cl)c1cnccc1
• Canonical SMILES: Clc1cc(Cl)nc(n1)c1cccnc1
• InChI: InChI=1S/C9H5Cl2N3/c10-7-4-8(11)14-9(13-7)6-2-1-3-12-5-6/h1-5H
• InChIKey: RECDDDYREDDCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4,6-dichloro-2-(pyridin-3-yl)pyrimidine

Database IDs

• MDL Number: MFCD11046811
• PubChem SID: 164299194
• PubChem CID: 24903689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8712995
• LogD (pH = 7.4): 2.8793669
• Log P: 2.879471
• Molar Refractivity: 67.7087 cm^3
• Polarizability: 21.823307 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%