calcium 3-hydroxy-4-[2-(4-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalene-2-carboxylate

• ChemBase ID: 128096
• Molecular Formular: C18H12CaN2O6S
• Molecular Mass: 424.44068
• Monoisotopic Mass: 424.00419809
• SMILES: [Ca+2].[O-]S(=O)(=O)c1cc(C)ccc1/N=N/c1c2ccccc2cc(C(=O)[O-])c1O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(O)c(cc2c1cccc2)C(=O)[O-].[Ca+2]
• InChI: InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2
• InChIKey: PZTQVMXMKVTIRC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 3-hydroxy-4-[2-(4-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalene-2-carboxylate
• IUPAC Traditional name: calcium 3-hydroxy-4-[2-(4-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalene-2-carboxylate
• Synonyms: Pigment Rubine, Carmine 6B, Brilliant Carmine 6B, Permanent Rubin L6B, Litholrubine, Latolrubine, C.I. Pigment Red 57, C.I. Pigment Red 57:1, D&C Red No. 7, or C.I. 15850:1; E180; Lithol Rubine BK

Database IDs

• CAS Number: 5281-04-9
• PubChem SID: 162222410
• PubChem CID: 9571018
• Chemspider ID: 17215383
• Unique Ingredient Identifier: ECW0LZ41X8
• Wikipedia Title: Lithol_Rubine_BK

CALCULATED PROPERTIES

• Acid pKa: -2.0668724
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.3828648
• LogD (pH = 7.4): -0.76019555
• Log P: 3.028469
• Molar Refractivity: 111.4434 cm^3
• Polarizability: 38.205505 Å^3
• Polar Surface Area: 142.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in hot water, insoluble in cold water and ethanol
• Apperance: Red powder