4-chloro-6-(furan-2-yl)pyrimidine

• ChemBase ID: 114331
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1c(c2occc2)ncnc1Cl
• Canonical SMILES: Clc1ncnc(c1)c1ccco1
• InChI: InChI=1S/C8H5ClN2O/c9-8-4-6(10-5-11-8)7-2-1-3-12-7/h1-5H
• InChIKey: WAUKFQGBIOXSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(furan-2-yl)pyrimidine
• Synonyms: 4-chloro-6-(2-furyl)pyrimidine

Database IDs

• MDL Number: MFCD09861705
• PubChem SID: 162099378
• PubChem CID: 24902102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9672796
• LogD (pH = 7.4): 1.9672797
• Log P: 1.9672797
• Molar Refractivity: 45.7435 cm^3
• Polarizability: 18.304052 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.85

Product Information

• Purity: 95+%