disodium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 107324
• Molecular Formular: C34H25N9Na2O7S2
• Molecular Mass: 781.72794
• Monoisotopic Mass: 781.11137475
• SMILES: [Na+].[Na+].Nc1ccc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2c(N)c3c(cc2S(=O)(=O)[O-])cc(c(/N=N/c2ccccc2)c3O)S(=O)(=O)[O-])c(N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b41-38?,42-40?,43-39+
• InChIKey: XRPLBRIHZGVJIC-FCRDMDBBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate; disodium 4-amino-3-[2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(4-{4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate; disodium 4-amino-3-[2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: ERIE BLACK; Azo Black; C.I. 30235; Chlorazol Black E; Chlorazole Black E; Direct Black 38; Chlorazol Black; 氯唑黑E

Database IDs

• CAS Number: 1937-37-7
• EC Number: 217-710-3
• MDL Number: MFCD00066363
• PubChem SID: 24892361; 162093440
• PubChem CID: 5359662
• Color Index Number: 30235

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: -2.8697045
• H Acceptors: 16
• H Donor: 4
• LogD (pH = 5.5): 3.0805554
• LogD (pH = 7.4): 2.6554675
• Log P: 5.953135
• Molar Refractivity: 205.6851 cm^3
• Polarizability: 75.50836 Å^3
• Polar Surface Area: 286.85 Å^2

PROPERTIES

Safety Information

• RTECS: QJ6160000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-63
• Safety Statements: 53-45
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350-H361; H350-H361d
• GHS Precautionary statements: P201-P281-P308 + P313; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Compostion: Dye content, ≥45% (based on Nitrogen)

DETAILS

MP Biomedicals - 05203336

MP Biomedicals Rare Chemical collection