2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid

• ChemBase ID: 103581
• Molecular Formular: C29H27N3O14
• Molecular Mass: 641.53638
• Monoisotopic Mass: 641.14930256
• SMILES: Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc3c(oc(c3)c3ncc(o3)C(=O)O)cc2N(CC(=O)O)CC(=O)O)c1
• Canonical SMILES: OC(=O)CN(c1cc2oc(cc2cc1OCCOc1cc(C)ccc1N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O)CC(=O)O
• InChI: InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: YFHXZQPUBCBNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid
• IUPAC Traditional name: fura-2
• Synonyms: Fura-2; 1-(2-[5-Carboxyoxazol-2-yl]-6-aminobenzofuran-5-oxy)-2-(2'-amino-5'-methylphenoxy)ethane-N,N,N',N'-tetraacetic acid; FURA 2

Database IDs

• CAS Number: 113694-64-7
• PubChem SID: 162102928
• PubChem CID: 57054
• Chemspider ID: 51442
• Wikipedia Title: Fura-2

CALCULATED PROPERTIES

• Acid pKa: 2.813001
• H Acceptors: 15
• H Donor: 5
• LogD (pH = 5.5): -6.8654613
• LogD (pH = 7.4): -14.359749
• Log P: 1.7244366
• Molar Refractivity: 162.9735 cm^3
• Polarizability: 59.14193 Å^3
• Polar Surface Area: 250.61 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light

DETAILS

MP Biomedicals - 02152285

Calcium-specific chelator indicator. Calcium concentration may be measured directly using the ratio of fluorescence at 510 nm produced by excitation at 340 nm and 380 nm.