2-[({5-[3-(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)amino]acetic acid

• ChemBase ID: 103286
• Molecular Formular: C27H28N2O9S
• Molecular Mass: 556.58422
• Monoisotopic Mass: 556.15155149
• SMILES: Cc1c(O)c(CNCC(=O)O)cc(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)c(CNCC(=O)O)c1
• Canonical SMILES: OC(=O)CNCc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CNCC(=O)O)O
• InChI: InChI=1S/C27H28N2O9S/c1-15-7-19(9-17(25(15)34)11-28-13-23(30)31)27(21-5-3-4-6-22(21)39(36,37)38-27)20-8-16(2)26(35)18(10-20)12-29-14-24(32)33/h3-10,28-29,34-35H,11-14H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: OPVCNICRUMZSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[3-(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)amino]acetic acid
• IUPAC Traditional name: [({5-[3-(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)amino]acetic acid
• Synonyms: 3,3'-Di(N-carboxymethylamino-methyl)-o-cresolsulfonphthalein; GLYCINE CRESOL RED

Database IDs

• CAS Number: 4079-10-1
• EC Number: 223-801-9
• PubChem SID: 162091321
• PubChem CID: 15871714

CALCULATED PROPERTIES

• Acid pKa: 0.54895765
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.7354267
• LogD (pH = 7.4): -1.7861265
• Log P: -1.7350062
• Molar Refractivity: 142.8644 cm^3
• Polarizability: 55.38761 Å^3
• Polar Surface Area: 182.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

DETAILS

MP Biomedicals - 02151199

Red-brown hygroscopic powder Photometric reagent for heavy metals