4-chloropyrimidine hydrochloride

• ChemBase ID: 63376
• Molecular Formular: C4H4Cl2N2
• Molecular Mass: 150.99396
• Monoisotopic Mass: 149.9751535
• SMILES: Cl.Clc1ccncn1
• Canonical SMILES: Clc1ccncn1.Cl
• InChI: InChI=1S/C4H3ClN2.ClH/c5-4-1-2-6-3-7-4;/h1-3H;1H
• InChIKey: HBZJVDNETONGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrimidine hydrochloride
• IUPAC Traditional name: pyrimidine, 4-chloro- hydrochloride
• Synonyms: 4-Chloropyrimidine hydrochloride

Database IDs

• CAS Number: 179051-78-6
• MDL Number: MFCD11870807
• PubChem SID: 162029115
• PubChem CID: 21922556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87391835
• LogD (pH = 7.4): 0.8739568
• Log P: 0.87395734
• Molar Refractivity: 28.5884 cm^3
• Polarizability: 10.515882 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%