tripotassium 5-(2-{[bis({[1-(4-carboxylatobutyl)-1H-1,3-benzodiazol-2-yl]methyl})amino]methyl}-1H-1,3-benzodiazol-1-yl)pentanoate hydrate

• ChemBase ID: 141132
• Molecular Formular: C39H44K3N7O7
• Molecular Mass: 840.10426
• Monoisotopic Mass: 839.22134182
• SMILES: c1ccc2c(c1)nc(n2CCCCC(=O)[O-])CN(Cc1nc2ccccc2n1CCCCC(=O)[O-])Cc1nc2ccccc2n1CCCCC(=O)[O-].O.[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CCCCn1c(CN(Cc2nc3c(n2CCCCC(=O)[O-])cccc3)Cc2nc3c(n2CCCCC(=O)[O-])cccc3)nc2c1cccc2.O.[K+].[K+].[K+]
• InChI: InChI=1S/C39H45N7O6.3K.H2O/c47-37(48)19-7-10-22-44-31-16-4-1-13-28(31)40-34(44)25-43(26-35-41-29-14-2-5-17-32(29)45(35)23-11-8-20-38(49)50)27-36-42-30-15-3-6-18-33(30)46(36)24-12-9-21-39(51)52;;;;/h1-6,13-18H,7-12,19-27H2,(H,47,48)(H,49,50)(H,51,52);;;;1H2/q;3*+1;/p-3
• InChIKey: QRRSLHKLVBVPSD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 5-(2-{[bis({[1-(4-carboxylatobutyl)-1H-1,3-benzodiazol-2-yl]methyl})amino]methyl}-1H-1,3-benzodiazol-1-yl)pentanoate hydrate
• IUPAC Traditional name: tripotassium 5-(2-{[bis({[1-(4-carboxylatobutyl)-1,3-benzodiazol-2-yl]methyl})amino]methyl}-1,3-benzodiazol-1-yl)pentanoate hydrate
• Synonyms: (BimC4A)3; Tripotassium 5,5′,5′′-[2,2′,2′′-nitrilotris(methylene)tris(1H-benzimidazole-2,1-diyl)]tripentanoate hydrate; 5,5′,5′-[2,2′,2′′-nitrilotris(methylene)tris(1H-benzimidazole-2,1-diyl)tripentanoic acid tripotassium salt

Database IDs

• MDL Number: MFCD19105621
• PubChem SID: 162235367
• PubChem CID: 71310567

CALCULATED PROPERTIES

• Acid pKa: 3.468213
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.97827166
• LogD (pH = 7.4): -3.8151414
• Log P: 2.364655
• Molar Refractivity: 226.1598 cm^3
• Polarizability: 78.09535 Å^3
• Polar Surface Area: 177.09 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 174-180 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C39H42K3N7O6 · xH2O

DETAILS

Sigma Aldrich - 696854

Application
Water soluble benzimidazole ligand for superior enhancement of copper(I) catalyzed azide-alkyne cycloaddition (CuAAC) reactions1
Packaging
1 g in glass bottle
50, 250 mg in glass bottle