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[ CAS No. 19806-17-8 ] {[proInfo.proName]}

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Chemical Structure| 19806-17-8
Chemical Structure| 19806-17-8
Structure of 19806-17-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19806-17-8 ]

CAS No. :19806-17-8 MDL No. :MFCD00004341
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :HOOCCH2(C6H4)CH2COOH InChI Key :GDYYIJNDPMFMTB-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :29788
Synonyms :

Calculated chemistry of [ 19806-17-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.53
TPSA : 74.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.39 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.2 mg/ml ; 0.0062 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.14 mg/ml ; 0.011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 19806-17-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19806-17-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 19806-17-8 ]

[ 19806-17-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 82410-79-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 19806-17-8 ]
  • [Zn(1,4-bis(2-methylimidazol-1-methyl)benzene)(1,3-benzenediacetate)]·H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With sodium hydroxide; In water; at 90.0℃; for 3h;pH 7.0;Autoclave; General procedure: A solution of H2aze (0.2mmol) in 8mL H2O was adjusted to pH 7 with dilute NaOH. Then bix (0.2mmol) and Zn(NO3)2·6H2O (0.2mmol) in 12mL H2O were added. The mixture was added to a 20mL Teflon-lined stainless autoclave and this was sealed and heated to 90C for 3days, then cooled to room temperature to give colorless crystals of 5 in 39% yield (0.040g).
  • 2
  • [ 82410-79-5 ]
  • cadmium(II) nitrate hexahydrate [ No CAS ]
  • [ 19806-17-8 ]
  • [Cd(1,4-bis(2-methyl-imidazol-1-methyl)benzene)(mbda)]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With sodium hydroxide; In ethanol; water; at 90.0℃; for 72h;Autoclave; High pressure; The solution of bix (0.2 mmol) in 5 mL EtOH and Cd(NO3)2.6H2O(0.2 mmol) in 5 mL H2O were added to H2mbda (0.20 mmol) andNaOH (0.18 mmol) in 5 mL H2O. The mixture was added to a30 mL Teflon-lined stainless autoclave and this was sealed and heated to 90 C for 3 days and then cooled to room temperature to give the colorless crystals 3 (Yield: 0.064 g, 56% based on H2-mbda ligand). Anal. Calcd. for C26H26CdN4O4 (3) C, 54.70; H, 4.59;N, 9.82. Found: C, 54.62%; H, 4.53%; N, 9.78%. IR data (cm-1):1556s, 1508w, 1420w, 1396s, 1283w, 1155w, 1138w, 1000w,767w, 740s, 725m, 668m.
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