149017-66-3 (PPADS四钠盐,1,3-Benzenedisulfonicacid,4-[2-[4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]-2-pyridinyl]diazenyl]-)

CAS号:
149017-66-3
中文名称:
PPADS四钠盐
英文名称:
1,3-Benzenedisulfonicacid,4-[2-[4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]-2-pyridinyl]diazenyl]-
分子式:
C14H14N3O12PS2
分子量:
511.377622127533

PPADS四钠盐(149017-66-3)名称与标识符

名称

中文别名:
N-(二乙基甲酰胺)-N-甲氧基甲酰胺;PPADS四钠盐;
英文别名:
1,3-Benzenedisulfonicacid,4-[2-[4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]-2-pyridinyl]diazenyl]-;1,3-Benzenedisulfonicacid,4-[2-[4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]-2-pyridin...;4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-disulfonic acid;PPADS tetrasodium salt;pyridoxal phosphate-6-azophenyl-2’-4’*disulfonic;1,3-Benzenedisulfonic acid, 4-((4-formyl-5-hydroxy-6-methyl-3-((phosphonooxy)methyl)-2-pyridinyl)azo)-;4-((4-Formyl-5-hydroxy-6-methyl-3-((phosphonooxy)methyl)-2-pyridinyl)azo)-1,3-benzenedisulfonic acid;4-[(2E)-2-{4-formyl-6-methyl-5-oxo-3-[(phosphonooxy)methyl]pyridin-2(5H)-ylidene}hydrazino]benzene-1,3-disulfonic acid;PPADS;Pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid;C13745;pyridoxalphosphate-6-azophenyl-2’,4’-disulfonicacid;5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid;PYRIDOXALPHOSPHATE-6-AZOPHENYL-2',4'-DISULPHONIC ACID 4NA;PYRIDOXAL-PHOSPHATE-6-AZOPHENYL-2',4'-DISULPHONIC ACID TETRASODIUM;PYRIDOXALPHOSPHATE-6-AZOPHENYL-2',4'-DISULFONIC ACID TETRASODIUM SALT;pyridoxal phosphate-6-azo(benzene-2,4-disulfonic acid) tetrasodium salt;4-[[4-FORMYL-5-HYDROXY-6-METHYL-3-[(PHOSPHONOOXY)METHYL]-2-PYRIDINYL]AZO]-1,3-BENZENEDISULFONIC ACID TETRASODIUM;Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid;CAS_149017-66-3;CHEMBL3305983;SCHEMBL13624677;Lopac0_000978;SCHEMBL5287746;NSC_6093163;BDBM50540409;CHEMBL1437958;L000489;Q27116327;CHEBI:34941;UNII-L6K2LJ9BJK;Q7120083;DTXSID401019090;L6K2LJ9BJK;4-({4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl)benzene-1,3-disulfonic acid;4-(2-(4-FORMYL-5-HYDROXY-6-METHYL-3-((PHOSPHONOOXY)METHYL)-2-PYRIDINYL)DIAZENYL)-1,3-BENZENEDISULFONIC ACID;149017-66-3;4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid;CHEMBL69234;4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid;UO6;GTPL1725;NCGC00163313-01;BDBM85043;SCHEMBL25222682;

标识符

InChIKey:
PNFZSRRRZNXSMF-WUKNDPDISA-N
Inchi:
1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
SMILES:
S(C1C=C(C=CC=1/N=N/C1C(COP(=O)(O)O)=C(C=O)C(=C(C)N=1)O)S(=O)(=O)O)(=O)(=O)O

PPADS四钠盐(149017-66-3)物化性质

实验特性

  • LogP : 3.77900
  • PSA : 288.30000
  • 折射率 : 1.729
  • 溶解度 : H2O: >10 mg/mL
  • 颜色与性状 : 红色到橘红色的固体
  • 溶解性 : 在水中溶解,.10mg/ml
  • 密度 : 1.94

计算特性

  • 精确分子量 : 598.90300
  • 氢键供体数量 : 5
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 8
  • 同位素质量 : 510.976
  • 重原子数量 : 32
  • 复杂度 : 1140
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -2.7
  • 互变异构体数量 : 4
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 263A^2

PPADS四钠盐(149017-66-3)安全信息

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