2,4-di-tert-butyl-6-chloropyrimidine

• ChemBase ID: 238755
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1(nc(cc(n1)C(C)(C)C)Cl)C(C)(C)C
• Canonical SMILES: Clc1cc(nc(n1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C12H19ClN2/c1-11(2,3)8-7-9(13)15-10(14-8)12(4,5)6/h7H,1-6H3
• InChIKey: ICZQYZYOGQBJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-chloropyrimidine
• IUPAC Traditional name: 2,4-di-tert-butyl-6-chloropyrimidine
• Synonyms: 2,4-di-tert-butyl-6-chloropyrimidine

Database IDs

• MDL Number: MFCD00234810
• PubChem SID: 164294665
• PubChem CID: 11368138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1639347
• LogD (pH = 7.4): 5.1641273
• Log P: 5.1641297
• Molar Refractivity: 65.2091 cm^3
• Polarizability: 25.044128 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.091

Product Information

• Purity: 95%