trisodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzoate

• ChemBase ID: 133326
• Molecular Formular: C15H11N3Na3O8P
• Molecular Mass: 461.206211
• Monoisotopic Mass: 460.9976838
• SMILES: Cc1c(c(c(c(n1)/N=N/c1ccc(cc1)C(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+]
• Canonical SMILES: O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2ccc(cc2)C(=O)[O-])nc(c1O)C.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3/b18-17+
• InChIKey: VCUDBCPCDKEAKO-GLCFPVLVSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzoate
• IUPAC Traditional name: trisodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzoate
• Synonyms: MRS 2159

Database IDs

• MDL Number: MFCD03457616
• PubChem SID: 24278569; 162227603
• PubChem CID: 9604977

CALCULATED PROPERTIES

• Acid pKa: 1.5582931
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -1.2549021
• LogD (pH = 7.4): -4.145829
• Log P: 2.712899
• Molar Refractivity: 105.2287 cm^3
• Polarizability: 34.015793 Å^3
• Polar Surface Area: 187.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: solid

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

Pharmacology Properties

• Gene Information: human ... P2RX1(5023)

Product Information

• Purity: >98% (HPLC)

DETAILS

Sigma Aldrich - M7684

Biochem/physiol Actions
P2X1 purinoceptor antagonist.
Legal Information
Sold under license from the National Institutes of Health