sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate hydrate

• ChemBase ID: 153747
• Molecular Formular: C27H35ClNNaO3S
• Molecular Mass: 512.07947
• Monoisotopic Mass: 511.19238695
• SMILES: CC(C)c1ccc2c(c1)c(c(n2Cc1ccc(cc1)Cl)CC(C)(C)C(=O)[O-])SC(C)(C)C.O.[Na+]
• Canonical SMILES: Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)[O-])(C)C)SC(C)(C)C)C(C)C.O.[Na+]
• InChI: InChI=1S/C27H34ClNO2S.Na.H2O/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;;/h8-14,17H,15-16H2,1-7H3,(H,30,31);;1H2/q;+1;/p-1
• InChIKey: APMAGPLTTCSTMM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate hydrate
• IUPAC Traditional name: sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-isopropylindol-2-yl]-2,2-dimethylpropanoate hydrate
• Synonyms: 3-[3-tert-Butylthio-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropionic acid, sodium salt hydrate; MK-886 sodium salt hydrate

Database IDs

• CAS Number: 118427-55-7(anhydrous)
• MDL Number: MFCD11045945
• PubChem SID: 24278612; 162247886
• PubChem CID: 23702961

CALCULATED PROPERTIES

• Acid pKa: 4.4319897
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.083321
• LogD (pH = 7.4): 5.3223276
• Log P: 8.185465
• Molar Refractivity: 148.2142 cm^3
• Polarizability: 54.23722 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble32 mg/mL; H2O: insoluble
• Apperance: white

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C27H33NO2ClSNa · xH2O

DETAILS

Sigma Aldrich - M2692

Biochem/physiol Actions
Potent and specific inhibitor of leukotriene biosynthesis.