disodium 4-[(3-carboxylato-4-oxo-1,4-dihydronaphthalen-1-ylidene)(phenyl)methyl]-1-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 146505
• Molecular Formular: C29H16Na2O6
• Molecular Mass: 506.41328
• Monoisotopic Mass: 506.07422679
• SMILES: c1ccc(cc1)/C(=C\1/C=C(C(=O)c2c1cccc2)C(=O)[O-])/c1cc(c(c2c1cccc2)O)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C1=C/C(=C(\c2cc(C(=O)[O-])c(c3c2cccc3)O)/c2ccccc2)/c2c(C1=O)cccc2.[Na+].[Na+]
• InChI: InChI=1S/C29H18O6.2Na/c30-26-19-12-6-4-10-17(19)21(14-23(26)28(32)33)25(16-8-2-1-3-9-16)22-15-24(29(34)35)27(31)20-13-7-5-11-18(20)22;;/h1-15,30H,(H,32,33)(H,34,35);;/q;2*+1/p-2
• InChIKey: YMXSSEMZYBUPOI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[(3-carboxylato-4-oxo-1,4-dihydronaphthalen-1-ylidene)(phenyl)methyl]-1-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: disodium 4-[(3-carboxylato-4-oxonaphthalen-1-ylidene)(phenyl)methyl]-1-hydroxynaphthalene-2-carboxylate
• Synonyms: Naphthochrome Green

Database IDs

• CAS Number: 5715-76-4
• EC Number: 227-212-8
• MDL Number: MFCD00001686
• PubChem SID: 162240700
• PubChem CID: 54691186
• Color Index Number: 44530

CALCULATED PROPERTIES

• Acid pKa: 2.611577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0806427
• LogD (pH = 7.4): 1.1649815
• Log P: 5.9741297
• Molar Refractivity: 162.5031 cm^3
• Polarizability: 50.291786 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 362 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 10%
• Empirical Formula (Hill Notation): C29H16Na2O6

DETAILS

Sigma Aldrich - 206822

Packaging
1 g in glass bottle