4,6-dichloro-5-(1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 814564
• Molecular Formular: C8H5Cl2N3
• Molecular Mass: 214.0514
• Monoisotopic Mass: 212.98605254
• SMILES: c1(c(ncnc1Cl)Cl)n1cccc1
• Canonical SMILES: Clc1ncnc(c1n1cccc1)Cl
• InChI: InChI=1S/C8H5Cl2N3/c9-7-6(8(10)12-5-11-7)13-3-1-2-4-13/h1-5H
• InChIKey: BBMUILSOVSXWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-(1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-(pyrrol-1-yl)pyrimidine
• Synonyms: 4,6-dichloro-5-(1H-pyrrol-1-yl)pyrimidine

Database IDs

• CAS Number: 934996-35-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6596975
• LogD (pH = 7.4): 2.6596978
• Log P: 2.6596978
• Molar Refractivity: 64.2069 cm^3
• Polarizability: 20.458975 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%