4,5-dihydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

• ChemBase ID: 105478
• Molecular Formular: C16H12N2O8S2
• Molecular Mass: 424.40508
• Monoisotopic Mass: 424.00350735
• SMILES: Oc1cc(cc2cc(c(/N=N/c3ccccc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)
• InChIKey: IJDLCOIGFNUHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4,5-dihydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• Synonyms: Acid Red 29; C.I. 16570; CHROMOTROPE 2R

Database IDs

• CAS Number: 4197-07-3
• EC Number: 224-085-0
• PubChem SID: 162092350
• PubChem CID: 5473484

CALCULATED PROPERTIES

• Acid pKa: -3.0632744
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.6332227
• LogD (pH = 7.4): -1.8549865
• Log P: -1.0383533
• Molar Refractivity: 102.034 cm^3
• Polarizability: 39.604053 Å^3
• Polar Surface Area: 173.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6418000

Product Information

• Purity: Dye Content ~75%

DETAILS

MP Biomedicals - 02190338

C.I. 16570
(Acid Red 29)
Stain for cytology.
Dye Content: ~ 75%