tetrasodium 2-[({5-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate

• ChemBase ID: 295470
• Molecular Formular: C32H28N2Na4O12
• Molecular Mass: 724.53
• Monoisotopic Mass: 724.12330147
• SMILES: Cc1cc(cc(c1O)CN(CC(=O)[O-])CC(=O)[O-])C1(c2ccccc2C(=O)O1)c1cc(c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)C.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(Cc1cc(cc(c1O)C)C1(OC(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H32N2O12.4Na/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42;;;;/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;/q;4*+1/p-4
• InChIKey: KSMPPVYJZJBIES-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-[({5-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: tetrasodium 2-[({5-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
• Synonyms: o-Cresolphthalexon, water soluble; Phthalein complexone sodium salt; o-Cresolphthalein complexone tetrasodium salt; 邻甲酚酞络合酮钠盐

Database IDs

• CAS Number: 62698-54-8
• EC Number: 305-335-9
• MDL Number: MFCD00066371
• PubChem SID: 180681001
• PubChem CID: 112916

CALCULATED PROPERTIES

• Acid pKa: 1.9162389
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -7.1369123
• LogD (pH = 7.4): -9.696916
• Log P: -2.7266533
• Molar Refractivity: 205.8919 cm^3
• Polarizability: 61.177967 Å^3
• Polar Surface Area: 233.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是