(2-13C)ethyl (2,3,4,5,6-13C5)pyridine-3-carboxylate

• ChemBase ID: 134710
• Molecular Formular: C8H9NO2
• Molecular Mass: 157.11848903
• Monoisotopic Mass: 157.08345756
• SMILES: [13CH3]COC(=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• Canonical SMILES: [13CH3]COC(=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3/i1+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: XBLVHTDFJBKJLG-FJYIEFNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)ethyl (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylate
• IUPAC Traditional name: (2-^1^3C)ethyl (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylate
• Synonyms: Ethyl nicotinate-13C6; 烟酸乙酯-13C6

Database IDs

• CAS Number: 1246819-16-8
• PubChem SID: 162228986
• PubChem CID: 71308878

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.1137094
• LogD (pH = 7.4): 1.1158311
• Log P: 1.1158583
• Molar Refractivity: 40.675 cm^3
• Polarizability: 15.7004385 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 8-10 °C
• Boiling Point: 223-224 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 157.06 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H9NO2

DETAILS

Sigma Aldrich - 597058

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.