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[ CAS No. 1036755-95-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1036755-95-9
Chemical Structure| 1036755-95-9
Chemical Structure| 1036755-95-9
Structure of 1036755-95-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1036755-95-9 ]

CAS No. :1036755-95-9 MDL No. :MFCD30468800
Formula : C10H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HVSDYHBZUMPZHM-UHFFFAOYSA-N
M.W : 204.18 Pubchem ID :68668135
Synonyms :

Calculated chemistry of [ 1036755-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.84
TPSA : 72.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.954 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.659 mg/ml ; 0.00323 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.299 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 1036755-95-9 ]

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 [ 1036755-95-9 ]

* 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 [ 1036755-95-9 ]

[ 1036755-95-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 148625-35-8 ]
  • [ 1036755-95-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: iron; acetic acid; ethanol / 3 h / 20 °C / Inert atmosphere 2: 16 h / 145 °C
  • 2
  • [ 841296-15-9 ]
  • [ 57-13-6 ]
  • [ 1036755-95-9 ]
YieldReaction ConditionsOperation in experiment
50.14% at 145℃; for 16h; 2 Step 2. Into a 8-mL round-bottom flask, was placed methyl 4-amino-3- formylbenzoate (700.00 mg, 3.907 mmol, 1.00 equiv), urea (1173.13 mg, 19.534 mmol, 5.00 equiv). The resulting solution was stirred for 16 hr at 145 °C. The resulting solution was diluted with 10 mL of H2O. The solids were collected by filtration. This resulted in 400 mg (50.14%) of methyl 2-oxo-1H-quinazoline-6-carboxylate as a yellow solid. LCMS: [M+1]+=205.
  • 3
  • methyl 2-oxo-1H-quinazoline-6-carboxylate [ No CAS ]
  • [ 1036755-96-0 ]
YieldReaction ConditionsOperation in experiment
57.32% With trichlorophosphate at 100℃; for 1h; 3 Step 3. Into a 8-mL round-bottom flask, was placed methyl 2-oxo-1H-quinazoline-6- carboxylate (400.00 mg, 1 equiv), phosphorus oxychloride (1.00 mL). The resulting solution was stirred for 1 hr at 100 °C. The resulting mixture was concentrated. This resulted in 250 mg (57.32%) of methyl 2-chloroquinazoline-6-carboxylate as a yellow solid. LCMS: [M+1]+=223.
  • 4
  • [ 1036755-95-9 ]
  • [ 2657652-66-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / 1 h / 100 °C 2: potassium carbonate / acetonitrile / 20 h / 80 °C
  • 5
  • [ 1036755-95-9 ]
  • [ 2657652-67-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 1 h / 100 °C 2: potassium carbonate / acetonitrile / 20 h / 80 °C 3: sodium hydroxide; methanol; water / 12 h / 20 °C
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