bis(N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide) hydrate

• ChemBase ID: 153980
• Molecular Formular: C54H48N10O9
• Molecular Mass: 981.02052
• Monoisotopic Mass: 980.36057317
• SMILES: c1ccc(cc1)CCCCOc1ccc(cc1)C(=O)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1.c1ccc(cc1)CCCCOc1ccc(cc1)C(=O)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1.O
• Canonical SMILES: O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1.O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1.O
• InChI: InChI=1S/2C27H23N5O4.H2O/c2*33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18;/h2*1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32);1H2
• InChIKey: MSXTUBJFNBZPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide) hydrate
• IUPAC Traditional name: bis(N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide) hydrate
• Synonyms: 8-[4(4-phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran; Pranlukast hemihydrate

Database IDs

• CAS Number: 150821-03-7
• PubChem SID: 162248119
• PubChem CID: 11979774

CALCULATED PROPERTIES

• Acid pKa: 1.7264557
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8283622
• LogD (pH = 7.4): 2.8248737
• Log P: 4.437205
• Molar Refractivity: 139.2753 cm^3
• Polarizability: 50.519333 Å^3
• Polar Surface Area: 119.09 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H23N5O4 · 0.5 H2O

DETAILS

Sigma Aldrich - P0080

Biochem/physiol Actions
Pranlukast is a subtype specific CysLT1 receptor antagonist. Leukotrienes are involved in the inflammation response and are divided into two main classes; leukotriene B4 and cysteinyl-substituted leukotrienes.