disodium 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 105913
• Molecular Formular: C20H12N2Na2O7S2
• Molecular Mass: 502.42802
• Monoisotopic Mass: 501.9881313
• SMILES: [Na+].[Na+].Oc1c(/N=N/c2cccc3ccccc23)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2cccc3c2cccc3)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: LHRXTFDXJQAGAV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; dipotassium 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Acid Red 17; Bordeaux R; BORDEAUX; BORDEAUX RED

Database IDs

• CAS Number: 5858-33-3
• EC Number: 227-489-5
• MDL Number: MFCD00003887
• PubChem SID: 24852582; 162092680
• PubChem CID: 5360092
• Color Index Number: 16180

CALCULATED PROPERTIES

• Acid pKa: -2.8834307
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.31352416
• LogD (pH = 7.4): 0.311753
• Log P: 0.9594485
• Molar Refractivity: 114.2599 cm^3
• Polarizability: 46.170063 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 518 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6479500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~70%
• Compostion: Dye content, 65%
• Empirical Formula (Hill Notation): C20H15N2NaO7S2

DETAILS

MP Biomedicals - 02195075

C.I. 16180
(Acid Red 17)
Dye Content: ~ 70%

MP Biomedicals - 05214340

MP Biomedicals Rare Chemical collection