2,7-disodium 4-hydroxy-5-[(E)-2-[2-hydroxy-4-(phenylamino)-5-[(sodiooxy)sulfonyl]naphthalen-1-yl]diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 130791
• Molecular Formular: C26H16N3Na3O11S3
• Molecular Mass: 711.58305
• Monoisotopic Mass: 710.96400419
• SMILES: c1ccc(cc1)Nc1cc(c(c2c1c(ccc2)S(=O)(=O)O[Na])/N=N/c1cc(cc2c1c(cc(c2)S(=O)(=O)O[Na])O)S(=O)(=O)O[Na])O
• Canonical SMILES: [Na]OS(=O)(=O)c1cc(/N=N/c2c(O)cc(c3c2cccc3S(=O)(=O)O[Na])Nc2ccccc2)c2c(c1)cc(cc2O)S(=O)(=O)O[Na]
• InChI: InChI=1S/C26H19N3O11S3.3Na/c30-21-12-17(42(35,36)37)10-14-9-16(41(32,33)34)11-20(24(14)21)28-29-26-18-7-4-8-23(43(38,39)40)25(18)19(13-22(26)31)27-15-5-2-1-3-6-15;;;/h1-13,27,30-31H,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/b29-28+
• InChIKey: LONJZSVIJVYVID-IAXIIBAVSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-disodium 4-hydroxy-5-[(E)-2-[2-hydroxy-4-(phenylamino)-5-[(sodiooxy)sulfonyl]naphthalen-1-yl]diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: 2,7-disodium 4-hydroxy-5-[(E)-2-[2-hydroxy-4-(phenylamino)-5-(sodiooxysulfonyl)naphthalen-1-yl]diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Solvent Blue 37

Database IDs

• CAS Number: 12226-74-3
• MDL Number: MFCD01094236
• PubChem SID: 162225069; 24899551
• PubChem CID: 71308342

CALCULATED PROPERTIES

• Acid pKa: 6.4879746
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 6.4210167
• LogD (pH = 7.4): 5.5103593
• Log P: 6.4634
• Molar Refractivity: 153.9497 cm^3
• Polarizability: 68.10047 Å^3
• Polar Surface Area: 207.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: practical grade