2-{[5-chloro(2,3,4-13C3)quinolin-8-yl]oxy}(1,2-13C2)acetic acid

• ChemBase ID: 136523
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 242.60239419
• Monoisotopic Mass: 242.03604499
• SMILES: c1cc(c2[13cH][13cH][13cH]nc2c1O[13CH2][13C](=O)O)Cl
• Canonical SMILES: O[13C](=O)[13CH2]Oc1ccc(c2c1n[13cH][13cH][13cH]2)Cl
• InChI: InChI=1S/C11H8ClNO3/c12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h1-5H,6H2,(H,14,15)/i1+1,2+1,5+1,6+1,10+1
• InChIKey: ICJSJAJWTWPSBD-IXNCORAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-chloro(2,3,4-^1^3C₃)quinolin-8-yl]oxy}(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: {[5-chloro(2,3,4-^1^3C₃)quinolin-8-yl]oxy}(^1^3C₂)acetic acid
• Synonyms: Cloquintocet-2,3,4-13C3-acetic-13C2-acid; [(5-Chloro-8-quinolinyl)oxy-2,3,4-13C3)]acetic-13C2-acid; 5-Chloro-quinolin-8-yloxy-2,3,4-13C3-acetic-13C2-acid

Database IDs

• MDL Number: MFCD19704786
• PubChem SID: 162230793
• PubChem CID: 71309885

CALCULATED PROPERTIES

• Acid pKa: 3.445768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034004778
• LogD (pH = 7.4): -1.3480073
• Log P: 1.8474933
• Molar Refractivity: 57.3319 cm^3
• Polarizability: 23.704557 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 242.55 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C6H8ClNO3

DETAILS

Sigma Aldrich - 738956

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.