hexyl pyridine-3-carboxylate

• ChemBase ID: 107707
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CCCCCCOC(=O)c1cccnc1
• Canonical SMILES: CCCCCCOC(=O)c1cccnc1
• InChI: InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
• InChIKey: RVYGVBZGSFLJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl pyridine-3-carboxylate
• IUPAC Traditional name: N-hexyl nicotinoate
• Synonyms: Nicotinic acid hexyl ester; Hexyl nicotinate; HEXYL NICOTINATE; 烟酸正己酯; 烟酸己酯

Database IDs

• CAS Number: 23597-82-2
• MDL Number: MFCD00023587
• PubChem SID: 162095102
• PubChem CID: 90202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9699383
• LogD (pH = 7.4): 2.9720595
• Log P: 2.9720867
• Molar Refractivity: 59.002 cm^3
• Polarizability: 23.056475 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

MP Biomedicals - 05204679

MP Biomedicals Rare Chemical collection