4-(2-chloropyridin-3-yl)pyrimidine

• ChemBase ID: 45120
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: c1(c(nccc1)Cl)c1ncncc1
• Canonical SMILES: Clc1ncccc1c1ccncn1
• InChI: InChI=1S/C9H6ClN3/c10-9-7(2-1-4-12-9)8-3-5-11-6-13-8/h1-6H
• InChIKey: UKIGQCVXZFDVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-(2-chloropyridin-3-yl)pyrimidine
• Synonyms: 4-(2-Chloro-3-pyridinyl)pyrimidine

Database IDs

• CAS Number: 870221-17-3
• MDL Number: MFCD12922706
• PubChem SID: 162049883
• PubChem CID: 16108974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6893218
• LogD (pH = 7.4): 1.68936
• Log P: 1.6893606
• Molar Refractivity: 51.1957 cm^3
• Polarizability: 20.532928 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 86 °C; 85-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%