4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid sodium

• ChemBase ID: 105479
• Molecular Formular: C16H11N3NaO10S2
• Molecular Mass: 492.39241
• Monoisotopic Mass: 491.97835485
• SMILES: [Na].Oc1c2c(O)c(/N=N/c3ccc(cc3)[N+](=O)[O-])c(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C16H11N3O10S2.Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;/h1-7,20-21H,(H,24,25,26)(H,27,28,29)
• InChIKey: COMHNGNAVSKQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid sodium
• IUPAC Traditional name: 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid potassium
• Synonyms: CHROMOTROPE 2B

Database IDs

• CAS Number: 548-80-1
• EC Number: 208-959-9
• PubChem SID: 162092351
• PubChem CID: 71299722

CALCULATED PROPERTIES

• Acid pKa: -3.2118733
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -1.696121
• LogD (pH = 7.4): -2.0330484
• Log P: -1.3398556
• Molar Refractivity: 109.358696 cm^3
• Polarizability: 41.632324 Å^3
• Polar Surface Area: 219.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~70%

DETAILS

MP Biomedicals - 02190339

C.I. 16575
(Acid Red 176)
Stain for cytology.
Dye Content: ~ 70%