butyl pyridine-3-carboxylate

• ChemBase ID: 107164
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCCCOC(=O)c1cccnc1
• Canonical SMILES: CCCCOC(=O)c1cccnc1
• InChI: InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3
• InChIKey: DQULIMIQTCDUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl pyridine-3-carboxylate
• IUPAC Traditional name: nicotinic acid, butyl ester
• Synonyms: Butyl nicotinate; n-BUTYL NICOTINATE

Database IDs

• CAS Number: 6938-06-3
• EC Number: 230-064-7
• MDL Number: MFCD00006390
• PubChem SID: 162094279
• PubChem CID: 81353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.080801
• LogD (pH = 7.4): 2.0829222
• Log P: 2.0829494
• Molar Refractivity: 49.8 cm^3
• Polarizability: 19.375778 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QT0875000

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05202789

MP Biomedicals Rare Chemical collection