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

• ChemBase ID: 107074
• Molecular Formular: C20H11N2Na3O10S3
• Molecular Mass: 604.47305
• Monoisotopic Mass: 603.92689041
• SMILES: [Na+].[Na+].[Na+].Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c2c(cc(cc2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
• InChIKey: WLDHEUZGFKACJH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 3-hydroxy-4-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 3-hydroxy-4-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 3-hydroxy-4-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 3-hydroxy-4-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 3-hydroxy-4-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: AMARANTH; FD&C Red No. 2; E123; C.I. Food Red 9; Acid Red 27; Azorubin S; C.I. 16185; Amaranth (dye); FD & C Red Dye No. 2; Amaranth; AZO RUBIN

Database IDs

• CAS Number: 915-67-3
• EC Number: 213-022-2
• MDL Number: MFCD00004076
• Beilstein Number: 4122311
• PubChem SID: 24845916; 162093155; 24890493
• PubChem CID: 6093196; 5359521
• Chemspider ID: 21169821
• Unique Ingredient Identifier: 37RBV3X49K
• Wikipedia Title: Amaranth_(dye)
• Color Index Number: 16185
• E Number: E123

CALCULATED PROPERTIES

• Acid pKa: -3.3529682
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): -2.8819664
• LogD (pH = 7.4): -2.8837392
• Log P: -1.9760087
• Molar Refractivity: 123.7607 cm^3
• Polarizability: 50.779194 Å^3
• Polar Surface Area: 216.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Dark red solid
• Melting Point: 120 °C (decomposes)

Safety Information

• RTECS: QJ6550000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26; 36/37/39; S36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard; for microscopy
• Compostion: Dye content, 85-95%
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C20H11N2Na3O10S3

DETAILS

MP Biomedicals - 05206690

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A1016

包装
50, 100, 500 g in glass bottle