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

• ChemBase ID: 136522
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 340.78845419
• Monoisotopic Mass: 340.14559544
• SMILES: CCCCCC(C)O[13C](=O)[13CH2]Oc1ccc(c2c1n[13cH][13cH][13cH]2)Cl
• Canonical SMILES: CCCCCC(O[13C](=O)[13CH2]Oc1ccc(c2c1n[13cH][13cH][13cH]2)Cl)C
• InChI: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3/i6+1,8+1,11+1,12+1,17+1
• InChIKey: COYBRKAVBMYYSF-ACLLLAODSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19704788
• PubChem SID: 162230792
• PubChem CID: 71309884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8306212
• LogD (pH = 7.4): 4.830761
• Log P: 4.8307624
• Molar Refractivity: 89.5954 cm^3
• Polarizability: 36.82762 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 340.74 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C13H22ClNO3

DETAILS

Sigma Aldrich - 739413

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.