4-(propan-2-yl)pyridine

• ChemBase ID: 138766
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: CC(C)c1ccncc1
• Canonical SMILES: CC(c1ccncc1)C
• InChI: InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3
• InChIKey: FRGXNJWEDDQLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)pyridine
• IUPAC Traditional name: pyridine, 4-(1-methylethyl)-
• Synonyms: 4-Isopropylpyridine

Database IDs

• CAS Number: 696-30-0
• MDL Number: MFCD00039719
• PubChem SID: 162233017
• PubChem CID: 69674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6713173
• LogD (pH = 7.4): 1.9935179
• Log P: 2.0005825
• Molar Refractivity: 38.0919 cm^3
• Polarizability: 14.899356 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H11N