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[ CAS No. 273-05-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 273-05-2
Chemical Structure| 273-05-2
Chemical Structure| 273-05-2
Structure of 273-05-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 273-05-2 ]

CAS No. :273-05-2 MDL No. :MFCD02670924
Formula : C5H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZSYMMINAALNVSH-UHFFFAOYSA-N
M.W : 120.11 Pubchem ID :136084
Synonyms :

Calculated chemistry of [ 273-05-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.68
TPSA : 54.46 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.42
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 5.44 mg/ml ; 0.0453 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 22.6 mg/ml ; 0.188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 0.917 mg/ml ; 0.00764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 273-05-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 273-05-2 ]

* 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 [ 273-05-2 ]
  • Downstream synthetic route of [ 273-05-2 ]

[ 273-05-2 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 54-96-6 ]
  • [ 273-05-2 ]
YieldReaction ConditionsOperation in experiment
89% With hydrogenchloride; sodium nitrite In water at 0℃; for 1 h; 3,4-diaminopyridine (2.0 g, 0.048 mol) was dissolved in a 2N hydrogen chloride aqueous solution (25 mL), cooled to 0 ° C, Sodium nitrite (1.9 g, 0.027 mol) was dissolved in distilled water (3 mL) and added slowly, And stirred for 1 hour. The resulting solid was filtered and washed with distilled water to give the title compound im-7-a (1.96 g, 89percent) as a yellow solid.
Reference: [1] Patent: KR101798840, 2017, B1, . Location in patent: Paragraph 0372-0375
[2] Tetrahedron Letters, 1997, vol. 38, # 50, p. 8607 - 8610
  • 2
  • [ 145255-15-8 ]
  • [ 75-31-0 ]
  • [ 273-05-2 ]
  • [ 1118-69-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 3
  • [ 75-31-0 ]
  • [ 623562-26-5 ]
  • [ 273-05-2 ]
  • [ 5602-90-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 4
  • [ 100-46-9 ]
  • [ 623562-26-5 ]
  • [ 273-05-2 ]
  • [ 5817-70-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 5
  • [ 904294-61-7 ]
  • [ 75-31-0 ]
  • [ 273-05-2 ]
  • [ 2594-20-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 6
  • [ 75-31-0 ]
  • [ 183311-28-6 ]
  • [ 273-05-2 ]
  • [ 51170-55-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 7
  • [ 75-31-0 ]
  • [ 918550-20-6 ]
  • [ 273-05-2 ]
  • [ 5440-69-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 8
  • [ 904294-61-7 ]
  • [ 100-46-9 ]
  • [ 273-05-2 ]
  • [ 2621-78-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 9
  • [ 145255-15-8 ]
  • [ 100-46-9 ]
  • [ 273-05-2 ]
  • [ 588-46-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 10
  • [ 100-46-9 ]
  • [ 183311-28-6 ]
  • [ 273-05-2 ]
  • [ 42116-44-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 11
  • [ 100-46-9 ]
  • [ 918550-20-6 ]
  • [ 273-05-2 ]
  • [ 1485-70-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 12
  • [ 623562-26-5 ]
  • [ 273-05-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
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