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[ CAS No. 1201-74-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1201-74-7
Chemical Structure| 1201-74-7
Chemical Structure| 1201-74-7
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Product Details of [ 1201-74-7 ]

CAS No. :1201-74-7 MDL No. :MFCD00014321
Formula : C12H13N Boiling Point : -
Linear Structure Formula :- InChI Key :KHSYYLCXQKCYQX-UHFFFAOYSA-N
M.W : 171.24 Pubchem ID :3857145
Synonyms :

Calculated chemistry of [ 1201-74-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.43
TPSA : 26.02 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.201 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.421 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0123 mg/ml ; 0.0000718 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 1201-74-7 ]

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

Application In Synthesis of [ 1201-74-7 ]

* 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 [ 1201-74-7 ]
  • Downstream synthetic route of [ 1201-74-7 ]

[ 1201-74-7 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 93-08-3 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 6, p. 2024 - 2027
[2] Tetrahedron, 1994, vol. 50, # 15, p. 4399 - 4428
[3] J. Gen. Chem. USSR (Engl. Transl.), 1986, vol. 56, p. 599 - 607[4] Zhurnal Obshchei Khimii, 1986, vol. 56, # 3, p. 674 - 684
[5] European Journal of Organic Chemistry, 2014, vol. 2014, # 31, p. 7034 - 7038
  • 2
  • [ 93-08-3 ]
  • [ 3082-62-0 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of Molecular Structure, 1999, vol. 475, # 2-3, p. 121 - 130
[2] Angewandte Chemie - International Edition, 2003, vol. 42, # 44, p. 5472 - 5474
[3] Organic and Biomolecular Chemistry, 2012, vol. 10, # 45, p. 8960 - 8962,3
[4] Organic and Biomolecular Chemistry, 2012, vol. 10, # 45, p. 8960 - 8962
  • 3
  • [ 1165945-33-4 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 8358 - 8359
  • 4
  • [ 3082-62-0 ]
  • [ 1201-74-7 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 14, p. 2623 - 2628
  • 5
  • [ 104354-38-3 ]
  • [ 3082-62-0 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 7, p. 1859 - 1863
  • 6
  • [ 492-41-1 ]
  • [ 51705-88-5 ]
  • [ 1201-74-7 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 2, p. 223 - 224
  • 7
  • [ 176315-15-4 ]
  • [ 1201-74-7 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 12, p. 4199 - 4214
  • 8
  • [ 27544-18-9 ]
  • [ 1201-74-7 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 12, p. 4199 - 4214
  • 9
  • [ 142068-28-8 ]
  • [ 3082-62-0 ]
  • [ 1201-74-7 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 15, p. 4399 - 4428
  • 10
  • [ 7228-47-9 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 36, p. 12548 - 12551
  • 11
  • [ 1207946-35-7 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 24, p. 7605 - 7610
  • 12
  • [ 73335-37-2 ]
  • [ 1201-74-7 ]
Reference: [1] Tetrahedron, 1979, vol. 35, p. 1301 - 1306
  • 13
  • [ 67021-79-8 ]
  • [ 1201-74-7 ]
Reference: [1] Tetrahedron, 1979, vol. 35, p. 1301 - 1306
  • 14
  • [ 51705-88-5 ]
  • [ 3082-62-0 ]
  • [ 1201-74-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 1548 - 1549
  • 15
  • [ 827-54-3 ]
  • [ 2017-68-7 ]
  • [ 3082-62-0 ]
  • [ 1201-74-7 ]
Reference: [1] Chemical Communications, 1997, # 2, p. 173 - 174
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