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[ CAS No. 1452-77-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1452-77-3
Chemical Structure| 1452-77-3
Structure of 1452-77-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1452-77-3 ]

CAS No. :1452-77-3 MDL No. :MFCD00023483
Formula : C6H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IBBMAWULFFBRKK-UHFFFAOYSA-N
M.W : 122.12 Pubchem ID :15070
Synonyms :
2-Picolinamide;2-Pyridinecarboxamide;2-Carbamoylpyridine;Picolinoylamide

Calculated chemistry of [ 1452-77-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.33
TPSA : 55.98 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.15
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 9.29 mg/ml ; 0.076 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 16.0 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 3.3 mg/ml ; 0.027 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1452-77-3 ]

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 [ 1452-77-3 ]

* 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 [ 1452-77-3 ]
  • Downstream synthetic route of [ 1452-77-3 ]

[ 1452-77-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1452-77-3 ]
  • [ 19889-77-1 ]
Reference: [1] Tetrahedron Asymmetry, 1997, vol. 8, # 15, p. 2533 - 2536
  • 2
  • [ 1452-77-3 ]
  • [ 5346-38-3 ]
Reference: [1] Helvetica Chimica Acta, 1996, vol. 79, # 1, p. 295 - 306
[2] Patent: US2005/131017, 2005, A1, . Location in patent: Page/Page column 97
[3] Patent: US2005/148623, 2005, A1, . Location in patent: Page/Page column 129
[4] Patent: WO2005/61487, 2005, A1, . Location in patent: Page/Page column 158
  • 3
  • [ 110-91-8 ]
  • [ 1452-77-3 ]
  • [ 141-84-4 ]
  • [ 5346-38-3 ]
  • [ 16781-67-2 ]
YieldReaction ConditionsOperation in experiment
81% With MCM-41 mesoporous silica In ethanol; water at 80 - 90℃; for 9 h; Green chemistry General procedure: In a typical reaction a solution of amide (1 mmol), rhodanine (1.2 mmol) and Morpholine (1.2 mmol) in EtOH/water (2 + 2 ml) were refluxed at 80-90 °C till completion using 40 mg of MCM-41 catalyst. The completion of the reaction was indicated by the disappearance of the starting material in thin layer chromatography. After completion of the reaction the solvent was evaporated in a rotary evaporator and the crude product was taken in dichloromethane and filtered to separate the products as filtrate from the catalyst (residue). Then the crude product was purified by silica gel column chromatography where the compound (5) came out from the column with 25percentEtOAc/75percent petroleum ether, but thioamide (4) came out with 65percentEtOAc/35percent petroleum ether making their separation easy. The thioamides (4) were characterized by IR, 1H NMR, 13C NMR, CHN and X-ray single crystal analysis.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 17, p. 2164 - 2170
  • 4
  • [ 1772-01-6 ]
  • [ 1452-77-3 ]
  • [ 52313-50-5 ]
Reference: [1] MedChemComm, 2015, vol. 6, # 4, p. 719 - 726
  • 5
  • [ 1772-01-6 ]
  • [ 1452-77-3 ]
  • [ 52313-50-5 ]
  • [ 19081-87-9 ]
Reference: [1] MedChemComm, 2015, vol. 6, # 4, p. 719 - 726
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