68238-92-6
TETRASODIUM 2-[[8-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE
NameTETRASODIUM 2-[[8-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE
FormulaC31 H15 Cl F2 N6 O14 S4 . 4 Na
1Identification
【Name】
TETRASODIUM 2-[[8-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE
【CAS】
【MDL】
MFCD23142808
【English Synonyms】
【Formula】
C31 H15 Cl F2 N6 O14 S4 . 4 Na
【MolWeight】
989.161
【Inchi】
InChI=1S/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b40-39+;;;;
【InChIKey】
InChIKey=KFZGCQOLFVUWBZ-RJOFBDMQSA-J
【SMILES】
c1cc(cc(c1)Nc2c(c(nc(n2)F)F)Cl)C(=O)Nc3cc(cc4c3c(c(c(c4)S(=O)(=O)[O-])/N=N/c5ccc6c(c5S(=O)(=O)[O-])cccc6S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
【MOL File】
TETRASODIUM 2-[[8-[[….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:20
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
TETRASODIUM 2-[[8-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE.cml