3-methyl-4-propylpyridine

• ChemBase ID: 18088
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1cncc(c1CCC)C
• Canonical SMILES: CCCc1ccncc1C
• InChI: InChI=1S/C9H13N/c1-3-4-9-5-6-10-7-8(9)2/h5-7H,3-4H2,1-2H3
• InChIKey: BEBMSCLUBWVGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-propylpyridine
• IUPAC Traditional name: 3-methyl-4-propylpyridine
• Synonyms: 3-Methyl-4-n-propylpyridine

Database IDs

• MDL Number: MFCD06637484
• PubChem SID: 160981395
• PubChem CID: 4594324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0680823
• LogD (pH = 7.4): 2.6471677
• Log P: 2.6715536
• Molar Refractivity: 43.1855 cm^3
• Polarizability: 16.666481 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false