disodium 4,8-diamino-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate

• ChemBase ID: 103681
• Molecular Formular: C14H8N2Na2O10S2
• Molecular Mass: 474.33026
• Monoisotopic Mass: 473.94157503
• SMILES: [Na+].[Na+].Nc1cc(c(O)c2c1C(=O)c1c(O)c(cc(N)c1C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Nc1cc(c(c2c1C(=O)c1c(C2=O)c(N)cc(c1O)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
• InChIKey: WSALIDVQXCHFEG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4,8-diamino-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate
• IUPAC Traditional name: dipotassium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonate; disodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonate
• Synonyms: ALIZARIN SAPHIROL; Alizrin Saphirol; C.I. 63010; Acid Alizarine Sapphire B; ACID BLUE 45; Acid Blue 45

Database IDs

• CAS Number: 2861-02-1
• EC Number: 220-678-3
• MDL Number: MFCD00044359
• PubChem SID: 24852551; 162090986
• PubChem CID: 72278
• Color Index Number: 63010

CALCULATED PROPERTIES

• Acid pKa: -4.288668
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -1.8052164
• LogD (pH = 7.4): -1.8368534
• Log P: 2.459052
• Molar Refractivity: 93.5152 cm^3
• Polarizability: 36.23998 Å^3
• Polar Surface Area: 241.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: > 300°C; >300 °C(lit.)
• Absorption Wavelength: λmax 595 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CB0548500
• German water hazard class: 2

Product Information

• Purity: Dye Content ~40%
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C14H8N2Na2O10S2

DETAILS

MP Biomedicals - 02152597

C.I. 63010
Dye content: ~ 40%

MP Biomedicals - 05211417

MP Biomedicals Rare Chemical collection