2-tert-butyl-4-chloropyrimidine

• ChemBase ID: 283976
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1c(nccc1Cl)C(C)(C)C
• Canonical SMILES: CC(c1nccc(n1)Cl)(C)C
• InChI: InChI=1S/C8H11ClN2/c1-8(2,3)7-10-5-4-6(9)11-7/h4-5H,1-3H3
• InChIKey: WJXFFDWYYFLYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloropyrimidine
• IUPAC Traditional name: 2-tert-butyl-4-chloropyrimidine
• Synonyms: 2-tert-butyl-4-chloropyrimidine

Database IDs

• CAS Number: 18436-67-4
• MDL Number: MFCD10697056
• PubChem SID: 180669507
• PubChem CID: 24903714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1877275
• LogD (pH = 7.4): 3.1878545
• Log P: 3.1878562
• Molar Refractivity: 46.9152 cm^3
• Polarizability: 17.76614 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%; 95+%; 98%