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[ CAS No. 1314901-45-5 ] {[proInfo.proName]}

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Chemical Structure| 1314901-45-5
Chemical Structure| 1314901-45-5
Structure of 1314901-45-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1314901-45-5 ]

CAS No. :1314901-45-5 MDL No. :MFCD19230955
Formula : C6H5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KHWGRLRCZSYJNT-UHFFFAOYSA-N
M.W : 139.11 Pubchem ID :21995586
Synonyms :

Calculated chemistry of [ 1314901-45-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.35
TPSA : 66.73 Ų

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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.39
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -0.72
Solubility : 26.6 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 11.4 mg/ml ; 0.0818 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.38
Solubility : 335.0 mg/ml ; 2.41 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.56

Safety of [ 1314901-45-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1314901-45-5 ]

* 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 [ 1314901-45-5 ]

[ 1314901-45-5 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1314901-45-5 ]
  • [ 2092220-75-0 ]
YieldReaction ConditionsOperation in experiment
76% With sulfuric acid; nitric acid at 60℃; for 2h;
  • 2
  • [ 1314901-45-5 ]
  • [ 88312-65-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 76 percent / anhydrous ammonia / ethanol / 22 h / 100 - 150 °C / 5171.5 - 10343 Torr
  • 3
  • [ 1314901-45-5 ]
  • [ 1792-60-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
  • 4
  • [ 1314901-45-5 ]
  • [ 135795-55-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
  • 5
  • [ 1314901-45-5 ]
  • [ 146512-21-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating
  • 6
  • [ 1314901-45-5 ]
  • [ 146512-22-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 21 percent / triethylamine / dimethylformamide / 1.) 80 deg C, 2 h, 2.) reflux, 3 h
  • 7
  • [ 1314901-45-5 ]
  • [ 146512-30-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 67 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C 6: 52 percent / ferrous hydroxide / dimethylformamide / 1 h / Heating
  • 8
  • [ 1314901-45-5 ]
  • [ 146512-29-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 61 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C 6: 46 percent / ferrous hydroxide / dimethylformamide / 1 h / Heating
  • 9
  • [ 1314901-45-5 ]
  • [ 146512-25-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 67 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
  • 10
  • [ 1314901-45-5 ]
  • [ 146512-31-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 43 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C 6: 70 percent / tetrabutylammonium bromide, ferrous hydroxide / dimethylformamide / 1 h / Heating
  • 11
  • [ 1314901-45-5 ]
  • [ 146512-24-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 61 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
  • 12
  • [ 1314901-45-5 ]
  • [ 146512-26-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 43 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
  • 13
  • [ 1314901-45-5 ]
  • [ 146512-27-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C 2: phosphorus oxychloride / chlorobenzene / 2 h / Heating 3: 2 h / Heating 4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr 5: 49 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
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[ 1314901-45-5 ]

Pyridines

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[ 259537-47-8 ]

6-Methyl-2-oxo-2,3-dihydropyridine-3-carboxylic acid

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