1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol

• ChemBase ID: 155253
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: CCCCCC(c1cccc(c1)OCc1ccc2ccccc2n1)O
• Canonical SMILES: CCCCCC(c1cccc(c1)OCc1ccc2c(n1)cccc2)O
• InChI: InChI=1S/C22H25NO2/c1-2-3-4-12-22(24)18-9-7-10-20(15-18)25-16-19-14-13-17-8-5-6-11-21(17)23-19/h5-11,13-15,22,24H,2-4,12,16H2,1H3
• InChIKey: JRLOEMCOOZSCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
• IUPAC Traditional name: 1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
• Synonyms: α-Pentyl-3-[2-quinolinylmethoxy]benzyl alcohol; REV 5901

Database IDs

• CAS Number: 101910-24-1
• MDL Number: MFCD00211150
• PubChem SID: 24278678; 162249391
• PubChem CID: 5059

CALCULATED PROPERTIES

• Acid pKa: 14.422858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2826242
• LogD (pH = 7.4): 5.2846026
• Log P: 5.284628
• Molar Refractivity: 100.0946 cm^3
• Polarizability: 40.791626 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... DRD4(1815)rat ... Alox5(25290)

Product Information

• Empirical Formula (Hill Notation): C22H25NO2

DETAILS

Sigma Aldrich - R5523

Biochem/physiol Actions
Leukotriene D4 receptor antagonist.