4-chloro-2-(1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 803897
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: c1c(nc(nc1)n1cncc1)Cl
• Canonical SMILES: Clc1ccnc(n1)n1cncc1
• InChI: InChI=1S/C7H5ClN4/c8-6-1-2-10-7(11-6)12-4-3-9-5-12/h1-5H
• InChIKey: DCQGLKJULMYXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(imidazol-1-yl)pyrimidine
• Synonyms: 2-(IMIDAZOL-1-YL)-4-CHLOROPYRIMIDINE

Database IDs

• CAS Number: 114834-04-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9136734
• LogD (pH = 7.4): 1.298862
• Log P: 1.3159078
• Molar Refractivity: 56.4828 cm^3
• Polarizability: 16.954 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%