bis(2-hydroxyethane-1-sulfonic acid); 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide

• ChemBase ID: 131273
• Molecular Formular: C23H36N4O10S2
• Molecular Mass: 592.68274
• Monoisotopic Mass: 592.18728537
• SMILES: c1cc(ccc1C(=N)N)OCCCCCOc1ccc(cc1)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
• Canonical SMILES: NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O
• InChI: InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
• InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethane-1-sulfonic acid); 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide
• IUPAC Traditional name: pentamidine disodium isethionate
• Synonyms: 1,5-Bis(p-amidinophenoxy)pentane bis(2-hydroxyethanesulfonate salt); 4,4′-(Pentamethylenedioxy)dibenzamidine bis(2-hydroxyethanesulfonate); Pentamidine isethionate salt

Database IDs

• CAS Number: 140-64-7
• EC Number: 205-424-1
• MDL Number: MFCD00079213
• PubChem SID: 24867546; 24898222; 162225551; 24277999
• PubChem CID: 8813

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5083592
• LogD (pH = 7.4): -2.500071
• Log P: 2.322452
• Molar Refractivity: 120.5294 cm^3
• Polarizability: 37.864697 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 188-194 °C(lit.)

Safety Information

• RTECS: CV6500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... GRIN1(2902), GRIN2A(2903), GRIN2B(2904), GRIN2C(2905), GRIN2D(2906), GRINA(2907), NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846)

Product Information

• Purity: 98%
• Linear Formula: CH2[CH2CH2OC6H4C(=NH)NH2]2·2HOCH2CH2SO3H

DETAILS

Sigma Aldrich - P0547

Application
Antimicrobial against Pneumocystis carinii.
Biochem/physiol Actions
Neuroprotective; inhibits constitutive nitric oxide synthase in the brain; NMDA glutamate receptor antagonist.
包装
1 g in glass bottle
100, 250 mg in glass bottle
25 mg in poly bottle

Sigma Aldrich - 439843

Packaging
1 g in glass bottle