4-chloro-6-(1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 274426
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1(c2cc(ncn2)Cl)cncc1
• Canonical SMILES: Clc1ncnc(c1)n1cncc1
• InChI: InChI=1S/C7H5ClN4/c8-6-3-7(11-4-10-6)12-2-1-9-5-12/h1-5H
• InChIKey: BOBHIPMYQAROLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(imidazol-1-yl)pyrimidine
• Synonyms: 4-chloro-6-(1H-imidazol-1-yl)pyrimidine; 4-Chloro-6-imidazol-1-yl-pyrimidine

Database IDs

• CAS Number: 114834-02-5
• MDL Number: MFCD01631197
• PubChem SID: 164330336
• PubChem CID: 2757612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7892847
• LogD (pH = 7.4): 1.2078484
• Log P: 1.2315793
• Molar Refractivity: 56.8503 cm^3
• Polarizability: 16.94559 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%; 97%