1-{2-hydroxy-3-propyl-4-[4-(1H-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one

• ChemBase ID: 105237
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: CCCc1c(OCCCCc2nnn[nH]2)ccc(C(=O)C)c1O
• Canonical SMILES: CCCc1c(OCCCCc2nnn[nH]2)ccc(c1O)C(=O)C
• InChI: InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
• InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-3-propyl-4-[4-(1H-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-hydroxy-3-propyl-4-[4-(1H-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethanone
• Synonyms: 5-[4-(4-Acetyl-3-hydroxy-2-propylphenoxy)butyl]-1H-tetrazole; Tomelukast; LY-171,883; LY 171883

Database IDs

• CAS Number: 88107-10-2
• MDL Number: MFCD00211057
• PubChem SID: 24896403; 162092093
• PubChem CID: 3969

CALCULATED PROPERTIES

• Acid pKa: 5.0754027
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6099546
• LogD (pH = 7.4): 1.6085763
• Log P: 3.1458874
• Molar Refractivity: 89.4037 cm^3
• Polarizability: 32.777424 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: KM5780800
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (TLC); 98%

DETAILS

MP Biomedicals - 02159181

Purity: 98%
Orally active, specific antagonist of leukotriene D₄ .

Sigma Aldrich - L5408

Biochem/physiol Actions
Selective leukotriene D4 (LTD4) receptor antagonist; PPARα and PPARγ agonist.

REFERENCES

• Fleisch, J.H., et al., J. Pharmacol. Exp. Ther. , 233 : 148 (1985).