2-(2-{4-[1-(carboxymethyl)-1H-1,3-benzodiazol-2-yl]butyl}-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 28132
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1(c(nc2c1cccc2)CCCCc1n(c2c(n1)cccc2)CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(CCCCc2nc3c(n2CC(=O)O)cccc3)nc2c1cccc2
• InChI: InChI=1S/C22H22N4O4/c27-21(28)13-25-17-9-3-1-7-15(17)23-19(25)11-5-6-12-20-24-16-8-2-4-10-18(16)26(20)14-22(29)30/h1-4,7-10H,5-6,11-14H2,(H,27,28)(H,29,30)
• InChIKey: IXOTYZBGMPXQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[1-(carboxymethyl)-1H-1,3-benzodiazol-2-yl]butyl}-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2-{4-[1-(carboxymethyl)-1,3-benzodiazol-2-yl]butyl}-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: 2,2'-(2,2'-(Butane-1,4-diyl)bis(1H-benzo[d]-imidazole-2,1-diyl))diacetic acid

Database IDs

• CAS Number: 445416-61-5
• MDL Number: MFCD03270836
• PubChem SID: 160991439
• PubChem CID: 2772535

CALCULATED PROPERTIES

• Acid pKa: 3.6048696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.004286179
• LogD (pH = 7.4): -2.4160912
• Log P: 0.13648504
• Molar Refractivity: 108.2326 cm^3
• Polarizability: 44.142338 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false