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[ CAS No. 137778-20-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 137778-20-2
Chemical Structure| 137778-20-2
Chemical Structure| 137778-20-2
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Product Details of [ 137778-20-2 ]

CAS No. :137778-20-2 MDL No. :MFCD13181588
Formula : C7H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UXKSXZKZOWOMKC-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :15094706
Synonyms :

Calculated chemistry of [ 137778-20-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.86
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.482 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.727 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.489 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 137778-20-2 ]

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 [ 137778-20-2 ]

* 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.

  • Upstream synthesis route of [ 137778-20-2 ]
  • Downstream synthetic route of [ 137778-20-2 ]

[ 137778-20-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1173897-86-3 ]
  • [ 137778-20-2 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With water; sodium hydroxide In methanol at 66℃; Industry scale
Stage #2: With sulfuric acid In water
Example 95-Bromo-6-methyl-2-pyridine carboxylic acid synthesisInto a 300-l. stainless steel reactor was placed 3-bromo-2-methyl-6-cyanopyridine (18 kg, 91.37 moles), sodium hydroxide (10 kg, 250 moles), water (26 kg) and methanol (59 kg). The mixture was stirred and heated to reflux (66° C.) for 1.52 hrs. The reaction was stopped when the raw material was detected at less than 1percent. Solvent was removed under vacuum at a temperature below 50° C. After concentration, water (72 kg) was added and the mixture was cooled to 0° C. Conc. sulfuric acid (105 kg) was added to adjust the pH to 7, precipitating the product. After centrifugation and drying, white solid (17.8 kg, 82.3 moles) was obtained. The purity of the product was >98percent, and the yield was 90percent.
Reference: [1] Patent: US2010/305330, 2010, A1, . Location in patent: Page/Page column 3
  • 2
  • [ 1122090-67-8 ]
  • [ 137778-20-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 1, p. 110 - 130
  • 3
  • [ 137778-18-8 ]
  • [ 137778-20-2 ]
Reference: [1] Polish Journal of Chemistry, 1991, vol. 65, # 2-3, p. 289 - 295
  • 4
  • [ 87180-69-6 ]
  • [ 137778-20-2 ]
Reference: [1] Polish Journal of Chemistry, 1991, vol. 65, # 2-3, p. 289 - 295
  • 5
  • [ 137778-11-1 ]
  • [ 137778-20-2 ]
Reference: [1] Polish Journal of Chemistry, 1991, vol. 65, # 2-3, p. 289 - 295
  • 6
  • [ 67-56-1 ]
  • [ 137778-20-2 ]
  • [ 1215860-20-0 ]
YieldReaction ConditionsOperation in experiment
70% at 20 - 65℃; for 2 h; Industry scale Example 10Methyl 5-bromo-6-methyl-2-pyridine carbonate synthesisInto a 500-l. glass-lined reactor was placed 5-bromo-6-methyl-2-pyridine carboxylic acid (30 kg, 138.9 moles) and methanol (133 kg, 4156 moles). The mixture was agitated and thionyl chloride (36.8 kg, 309.2 moles) was added while the temperature was maintained between 2030° C. After the addition, the mixture was heated to 5565° C. for 2 hrs. The reaction was stopped when the raw material was detected at less than 2percent. Then solvent was removed by concentration at a temperature below 40° C. MTBE (280 kg) was added and the mixture was stirred for another 30 min. to dissolve the crude. Then the MTBE solution was transferred to one drum. To the above reactor was added water (300 kg). Then the solution containing the crude was pumped to the reactor while maintaining the reactor contents at 05° C. and stirred for 1 hr. After phase separation, the aqueous layer was extracted with MTBE (60 kg). The organic phases were combined, and concentrated at a temperature below 40° C. Hexane (60 kg) was added to the residue. The obtained solid was stirred, centrifuged and dried. White powder (22.36 kg, 97.2 moles) was obtained. The purity of the product was >98percent, and the mole yield was 70percent.
Reference: [1] Patent: US2010/305330, 2010, A1, . Location in patent: Page/Page column 3
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