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[ CAS No. 272-97-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 272-97-9
Chemical Structure| 272-97-9
Structure of 272-97-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 272-97-9 ]

CAS No. :272-97-9 MDL No. :MFCD00051808
Formula : C6H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :UBOOKRVGOBKDMM-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :9227
Synonyms :

Calculated chemistry of [ 272-97-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.89
TPSA : 41.57 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.56
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 3.11 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 16.4 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.387 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 272-97-9 ]

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 [ 272-97-9 ]

* 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.

  • Upstream synthesis route of [ 272-97-9 ]
  • Downstream synthetic route of [ 272-97-9 ]

[ 272-97-9 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 54-96-6 ]
  • [ 124-38-9 ]
  • [ 272-97-9 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 1, p. 117 - 120
[2] Patent: US2015/148535, 2015, A1, . Location in patent: Paragraph 0192; 0193
  • 2
  • [ 54-96-6 ]
  • [ 64-18-6 ]
  • [ 272-97-9 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 31, p. 9532 - 9533
[2] Journal of Natural Products, 2013, vol. 76, # 9, p. 1637 - 1646
[3] Journal of the Chemical Society, 1956, p. 4683
[4] Synlett, 2001, # 1, p. 73 - 74
[5] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 18, p. 5023 - 5026
  • 3
  • [ 54-96-6 ]
  • [ 122-51-0 ]
  • [ 272-97-9 ]
Reference: [1] ChemMedChem, 2013, vol. 8, # 6, p. 985 - 993
[2] European Journal of Medicinal Chemistry, 2018, vol. 148, p. 384 - 396
  • 4
  • [ 54-96-6 ]
  • [ 89792-18-7 ]
  • [ 272-97-9 ]
Reference: [1] Patent: EP404797, 1995, B1,
  • 5
  • [ 1681-37-4 ]
  • [ 122-51-0 ]
  • [ 272-97-9 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4054 - 4057
  • 6
  • [ 89792-18-7 ]
  • [ 272-97-9 ]
Reference: [1] Patent: US4804658, 1989, A,
  • 7
  • [ 105952-94-1 ]
  • [ 272-97-9 ]
  • [ 105952-95-2 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 5, p. 1511 - 1528
  • 8
  • [ 105952-93-0 ]
  • [ 272-97-9 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 5, p. 1511 - 1528
  • 9
  • [ 54-96-6 ]
  • [ 68-12-2 ]
  • [ 272-97-9 ]
Reference: [1] New Journal of Chemistry, 2016, vol. 40, # 10, p. 8282 - 8287
  • 10
  • [ 2770-01-6 ]
  • [ 272-97-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 11
  • [ 33631-02-6 ]
  • [ 272-97-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 12
  • [ 1681-37-4 ]
  • [ 272-97-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 13
  • [ 3243-24-1 ]
  • [ 272-97-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 14
  • [ 54-96-6 ]
  • [ 50-00-0 ]
  • [ 272-97-9 ]
Reference: [1] Chemische Berichte, 1938, vol. 71, p. 2347,2358
  • 15
  • [ 272-97-9 ]
  • [ 2770-01-6 ]
Reference: [1] ChemMedChem, 2013, vol. 8, # 6, p. 985 - 993
  • 16
  • [ 272-97-9 ]
  • [ 3243-24-1 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 31, p. 9532 - 9533
  • 17
  • [ 272-97-9 ]
  • [ 62002-31-7 ]
Reference: [1] Russian Journal of Organic Chemistry, 2002, vol. 38, # 3, p. 419 - 423
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