4-chloro-6-(propan-2-yloxy)pyrimidine

• ChemBase ID: 287786
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: CC(Oc1cc(Cl)ncn1)C
• Canonical SMILES: CC(Oc1ncnc(c1)Cl)C
• InChI: InChI=1S/C7H9ClN2O/c1-5(2)11-7-3-6(8)9-4-10-7/h3-5H,1-2H3
• InChIKey: RQWKDAIBLSRPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(propan-2-yloxy)pyrimidine
• IUPAC Traditional name: 4-chloro-6-isopropoxypyrimidine
• Synonyms: 4-Chloro-6-isopropoxypyrimidine

Database IDs

• CAS Number: 83774-13-4
• PubChem SID: 180673317
• PubChem CID: 11622416

CALCULATED PROPERTIES

• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0841198
• LogD (pH = 7.4): 2.0841265
• Log P: 2.0841265
• Molar Refractivity: 44.5325 cm^3
• Polarizability: 16.724705 Å^3

PROPERTIES

Product Information

• Purity: 95+%; 97%