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[ CAS No. 613-46-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 613-46-7
Chemical Structure| 613-46-7
Chemical Structure| 613-46-7
Structure of 613-46-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 613-46-7 ]

CAS No. :613-46-7 MDL No. :MFCD00016807
Formula : C11H7N Boiling Point : -
Linear Structure Formula :- InChI Key :AZKDTTQQTKDXLH-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :11944
Synonyms :

Calculated chemistry of [ 613-46-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.66
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.123 mg/ml ; 0.000804 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.226 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.011 mg/ml ; 0.0000721 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 613-46-7 ]

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

Application In Synthesis of [ 613-46-7 ]

* 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 [ 613-46-7 ]
  • Downstream synthetic route of [ 613-46-7 ]

[ 613-46-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 613-46-7 ]
  • [ 1013-83-8 ]
Reference: [1] Chemische Berichte, 1876, vol. 9, p. 1519
  • 2
  • [ 613-46-7 ]
  • [ 56961-89-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1891, vol. <2> 43, p. 427
  • 3
  • [ 613-46-7 ]
  • [ 2241-98-7 ]
Reference: [1] Journal of Carbohydrate Chemistry, 2011, vol. 30, # 7-9, p. 559 - 574
[2] Green Chemistry, 2013, vol. 15, # 11, p. 3020 - 3026
[3] Patent: US2006/205728, 2006, A1, . Location in patent: Page/Page column 31
[4] Journal of Organic Chemistry, 2015, vol. 80, # 14, p. 7281 - 7287
[5] Synlett, 2017, vol. 28, # 20, p. 2855 - 2858
  • 4
  • [ 613-46-7 ]
  • [ 17018-63-2 ]
  • [ 2241-98-7 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 11, p. 3020 - 3026
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