3-chloroimidazo[1,2-a]pyrimidine

• ChemBase ID: 51736
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n12c(ncc1Cl)nccc2
• Canonical SMILES: Clc1cnc2n1cccn2
• InChI: InChI=1S/C6H4ClN3/c7-5-4-9-6-8-2-1-3-10(5)6/h1-4H
• InChIKey: PYJDVXIMKJKXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 3-chloroimidazo[1,2-a]pyrimidine
• Synonyms: 3-Chloroimidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 143696-95-1
• MDL Number: MFCD09994773
• PubChem SID: 162056499
• PubChem CID: 15179743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12608019
• LogD (pH = 7.4): 0.12634683
• Log P: 0.12635024
• Molar Refractivity: 39.5955 cm^3
• Polarizability: 14.352811 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%