2,4-dichloro-6-(1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 287717
• Molecular Formular: C8H5Cl2N3
• Molecular Mass: 214.0514
• Monoisotopic Mass: 212.98605254
• SMILES: Clc1cc(n2cccc2)nc(Cl)n1
• Canonical SMILES: Clc1nc(Cl)nc(c1)n1cccc1
• InChI: InChI=1S/C8H5Cl2N3/c9-6-5-7(12-8(10)11-6)13-3-1-2-4-13/h1-5H
• InChIKey: ADHYIGNRZORUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-(pyrrol-1-yl)pyrimidine
• Synonyms: 2,6-Dichloro-4-(1-pyrrolyl)pyrimidine

Database IDs

• CAS Number: 321328-97-6
• MDL Number: MFCD11846489
• PubChem SID: 180673248
• PubChem CID: 22349987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8862996
• LogD (pH = 7.4): 2.8863
• Log P: 2.8863
• Molar Refractivity: 64.1529 cm^3
• Polarizability: 19.853363 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%