3-methylbutyl pyridine-3-carboxylate

• ChemBase ID: 109766
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(C)CCOC(=O)c1cccnc1
• Canonical SMILES: CC(CCOC(=O)c1cccnc1)C
• InChI: InChI=1S/C11H15NO2/c1-9(2)5-7-14-11(13)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3
• InChIKey: AEXUAOSTRZAKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl pyridine-3-carboxylate
• IUPAC Traditional name: 3-methylbutyl pyridine-3-carboxylate
• Synonyms: ISOAMYL NICOTINATE

Database IDs

• CAS Number: 50917-69-6
• PubChem SID: 162095288
• PubChem CID: 580086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3678203
• LogD (pH = 7.4): 2.3699412
• Log P: 2.3699684
• Molar Refractivity: 54.3486 cm^3
• Polarizability: 21.21561 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29