(5R)-6-{6-[(3S)-3-hydroxyundeca-1,5-dien-1-yl]pyridin-2-yl}hexane-1,5-diol

• ChemBase ID: 153126
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: CCCCC/C=C/C[C@@H](/C=C/c1cccc(n1)C[C@@H](CCCCO)O)O
• Canonical SMILES: CCCCC/C=C/C[C@@H](/C=C/c1cccc(n1)C[C@@H](CCCCO)O)O
• InChI: InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/t21-,22+/m0/s1
• InChIKey: JNBOAUIJLDEICX-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-6-{6-[(3S)-3-hydroxyundeca-1,5-dien-1-yl]pyridin-2-yl}hexane-1,5-diol
• IUPAC Traditional name: (5R)-6-{6-[(3S)-3-hydroxyundeca-1,5-dien-1-yl]pyridin-2-yl}hexane-1,5-diol
• Synonyms: 6-[6-(3-Hydroxy-1E,5Z-undecadienyl)-2-pyridinyl]-1,5-hexanediol; U-75302

Database IDs

• CAS Number: 119477-85-9
• MDL Number: MFCD00270915
• PubChem SID: 24278766; 162247266
• PubChem CID: 71311590

CALCULATED PROPERTIES

• Acid pKa: 14.593146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9354818
• LogD (pH = 7.4): 4.017917
• Log P: 4.019079
• Molar Refractivity: 109.3205 cm^3
• Polarizability: 42.115925 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL
• Apperance: light yellow oil

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
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... LTB4R(1241)

Product Information

• Purity: ≥95.5% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C22H35NO3

DETAILS

Sigma Aldrich - U1508

Biochem/physiol Actions
Selective BLT1 leukotriene B4 receptor antagonist.
Packaging
Product is light and air sensitive and should be packaged and stored under nitrogen with desiccant