2-methyl-3-(propan-2-yl)pyridine

• ChemBase ID: 814559
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: n1c(c(ccc1)C(C)C)C
• Canonical SMILES: CC(c1cccnc1C)C
• InChI: InChI=1S/C9H13N/c1-7(2)9-5-4-6-10-8(9)3/h4-7H,1-3H3
• InChIKey: QNJMMZJHBXJKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(propan-2-yl)pyridine
• IUPAC Traditional name: 3-isopropyl-2-methylpyridine
• Synonyms: 3-isopropyl-2-methylpyridine

Database IDs

• CAS Number: 80263-42-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4337975
• LogD (pH = 7.4): 2.1071682
• Log P: 2.1319528
• Molar Refractivity: 42.6834 cm^3
• Polarizability: 16.667572 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%