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

• ChemBase ID: 245768
• Molecular Formular: C9H5Cl2N3
• Molecular Mass: 226.0621
• Monoisotopic Mass: 224.98605254
• SMILES: c1(nc(cc(n1)Cl)Cl)c1ncccc1
• Canonical SMILES: Clc1cc(Cl)nc(n1)c1ccccn1
• InChI: InChI=1S/C9H5Cl2N3/c10-7-5-8(11)14-9(13-7)6-3-1-2-4-12-6/h1-5H
• InChIKey: NBAPGMJZRHWJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10235-65-1
• MDL Number: MFCD11046810
• PubChem SID: 164301678
• PubChem CID: 12057465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2665477
• LogD (pH = 7.4): 3.2665837
• Log P: 3.2665842
• Molar Refractivity: 67.3367 cm^3
• Polarizability: 21.830538 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.054

Product Information

• Purity: 95%; 95+%