heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate

• ChemBase ID: 157105
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: CCCCCC(C)OC(=O)COc1ccc(c2c1nccc2)Cl
• Canonical SMILES: CCCCCC(OC(=O)COc1ccc(c2c1nccc2)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
• InChIKey: COYBRKAVBMYYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate
• IUPAC Traditional name: cloquintocet-mexyl
• Synonyms: Cloquintocet-mexyl; 解毒喹

Database IDs

• CAS Number: 99607-70-2
• MDL Number: MFCD01632329
• PubChem SID: 24869833; 162251242
• PubChem CID: 93528

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

Safety Information

• RTECS: AG1265000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H22ClNO3

DETAILS

Sigma Aldrich - 31678

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 46123

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH