disodium 5-amino-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3-(2-phenylhydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulfonate

• ChemBase ID: 107498
• Molecular Formular: C22H14N6Na2O9S2
• Molecular Mass: 616.4909
• Monoisotopic Mass: 616.00590662
• SMILES: [Na+].[Na+].Nc1c2C(=O)/C(=N\Nc3ccccc3)/C(=Cc2cc(c1/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: O=C1c2c(cc(c(c2N)/N=N/c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)[O-])C=C(/C/1=N/Nc1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
• InChIKey: HKBVRFLHNUEVRO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-amino-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3-(2-phenylhydrazin-1-ylidene)-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(4-nitrophenyl)diazen-1-yl]-5-oxo-6-(2-phenylhydrazin-1-ylidene)naphthalene-2,7-disulfonate
• Synonyms: ANILINE BLUE BLACK TECHNICAL GRADE; NIGROSINE (WATER SOLUBLE); BUFFALO BLACK NBR

Database IDs

• CAS Number: 8005-03-6; 1064-48-8
• EC Number: 213-903-1
• PubChem SID: 162094584
• PubChem CID: 5359556

CALCULATED PROPERTIES

• Acid pKa: -2.9678907
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): -0.11792772
• LogD (pH = 7.4): -0.11796128
• Log P: 1.0899473
• Molar Refractivity: 143.2349 cm^3
• Polarizability: 51.83892 Å^3
• Polar Surface Area: 252.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: QJ6196000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05203985

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05206469

MP Biomedicals Rare Chemical collection