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[ CAS No. 1075-06-5 ] {[proInfo.proName]}

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Chemical Structure| 1075-06-5
Chemical Structure| 1075-06-5
Structure of 1075-06-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1075-06-5 ]

CAS No. :1075-06-5 MDL No. :MFCD00149499
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NBIBDIKAOBCFJN-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :99611
Synonyms :
1-Phenylethanedione hydrate
Chemical Name :Phenylglyoxal hydrate

Calculated chemistry of [ 1075-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.96
TPSA : 57.53 ?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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.36
Solubility : 6.68 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 8.41 mg/ml ; 0.0553 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 9.02 mg/ml ; 0.0593 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1075-06-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1075-06-5 ]

* 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 [ 1075-06-5 ]

[ 1075-06-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 54030-56-7 ]
  • [ 1075-06-5 ]
  • [ 126-81-8 ]
  • 5-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-3-methyl-2-(methylsulfanyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4(3H)-one [ No CAS ]
  • 2
  • [ 1075-06-5 ]
  • [ 123639-56-5 ]
  • methyl (3R,5S)-4-benzyl-6-oxo-5-phenyl-morpholine-3-carboxylate [ No CAS ]
  • methyl (3R,5R)-4-benzyl-6-oxo-5-phenyl-morpholine-3-carboxylate [ No CAS ]
  • 3
  • [ 57772-50-6 ]
  • [ 1075-06-5 ]
  • [ 333-20-0 ]
  • 9-methyl-3-phenyl-5H-benzo[d]imidazo[5,1-b][1,3]oxazine-1(2H)-thione [ No CAS ]
  • 4
  • [ 504-29-0 ]
  • [ 52851-41-9 ]
  • [ 1075-06-5 ]
  • 4-hydroxy-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)quinolin-2(1H)-one [ No CAS ]
  • 5
  • [ 1075-06-5 ]
  • [ 5552-83-0 ]
  • [ 251940-06-4 ]
  • (4-fluorophenyl)(6-((6-methylpyridin-2-yl)methyl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-7-yl)methanone [ No CAS ]
  • 6
  • [ 1075-06-5 ]
  • [ 82100-22-9 ]
  • [ 5552-83-0 ]
  • (4-bromophenyl)(6-((6-methylpyridin-2-yl)methyl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-7-yl)methanone [ No CAS ]
  • 7
  • [ 4139-61-1 ]
  • [ 1075-06-5 ]
  • [ 115859-76-2 ]
  • (E)-6-bromo-3-(6-hydroxy-8-(4-methylbenzoyl)-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-7(6H)-ylidene)chromane-2,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% In 1,4-dioxane; at 100℃; for 10h; Add 10 mL of 1,4-dioxane as a solvent to a 25 mL round bottom flask. Then add benzoyl formaldehyde hydrate, 4-hydroxycoumarin, and 2- (tetrahydropyrimidine-2 (1H) -subunit) -1- (p-tolyl) ethyl-1-one, Where the molar ratio of benzoyl formaldehyde hydrate, <strong>[4139-61-1]6-bromo-4-hydroxycoumarin</strong> and 2- (tetrahydropyrimidine-2 (1H) -subunit) -1- (p-tolyl) ethyl-1-one Is 1: 1: 1, The ratio of the molar amount of the benzoyl formaldehyde derivative (benzoyl formaldehyde hydrate) to the volume of the solvent mol: L is 1:10; Stir the reaction at a temperature of 100 C. Use TLC to detect the reaction to 10h, The reaction liquid was completely obtained from the reaction of the raw materials. The reaction liquid was cooled to room temperature, and purified by column chromatography to obtain a chromone-substituted 2-hydroxypyrrole derivative ((E) -6-bromo-3- (6-hydroxy- 8- (4-methylbenzoyl) -6-phenyl-1,2,3,4-tetrahydropyrrolo [1,2-a] pyrimidine-7 (6H) -subunit) chroman-2 , 4-dione); wherein the column chromatography eluent is a mixed solvent of ethyl acetate / petroleum ether, and the volume ratio of ethyl acetate to petroleum ether is 2: 1;
  • 8
  • [ 4139-61-1 ]
  • [ 1075-06-5 ]
  • 2-nitro-N-(p-tolyl)ethene-1,1-diamine [ No CAS ]
  • 6-bromo-4-hydroxy-3-(4-nitro-2-phenyl-5-(p-tolylamino)-1Hpyrrol-3-yl)-2H-chromen-2-one [ No CAS ]
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