2-(propan-2-yl)pyridine

• ChemBase ID: 63551
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: c1(C(C)C)ncccc1
• Canonical SMILES: CC(c1ccccn1)C
• InChI: InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3
• InChIKey: PFYPDUUXDADWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyridine
• IUPAC Traditional name: 2-isopropylpyridine
• Synonyms: 2-Isopropylpyridine; 2-(propan-2-yl)pyridine

Database IDs

• CAS Number: 644-98-4
• MDL Number: MFCD00047438
• PubChem SID: 162029290
• PubChem CID: 69523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8616109
• LogD (pH = 7.4): 2.1256557
• Log P: 2.1304657
• Molar Refractivity: 37.694 cm^3
• Polarizability: 14.901429 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%