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[ CAS No. 13577-40-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13577-40-7
Chemical Structure| 13577-40-7
Structure of 13577-40-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13577-40-7 ]

CAS No. :13577-40-7 MDL No. :MFCD09033719
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :BCZLMXJDECUUDW-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :12534946
Synonyms :

Calculated chemistry of [ 13577-40-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.07
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.145 mg/ml ; 0.000833 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.169 mg/ml ; 0.000972 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0253 mg/ml ; 0.000145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 13577-40-7 ]

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

Application In Synthesis of [ 13577-40-7 ]

* 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 [ 13577-40-7 ]
  • Downstream synthetic route of [ 13577-40-7 ]

[ 13577-40-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 12154-63-1 ]
  • [ 27969-97-7 ]
  • [ 13577-40-7 ]
Reference: [1] Journal of Organometallic Chemistry, 1988, vol. 342, p. 315 - 338
  • 2
  • [ 110808-69-0 ]
  • [ 75-16-1 ]
  • [ 13577-40-7 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 3294,3299
[2] Bulletin de la Societe Chimique de France, 1958, p. 986,989
  • 3
  • [ 4242-18-6 ]
  • [ 917-54-4 ]
  • [ 13577-40-7 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 905,907
[2] Journal of Medicinal Chemistry, 1979, vol. 22, # 11, p. 1336 - 1340
  • 4
  • [ 941-98-0 ]
  • [ 57605-95-5 ]
  • [ 13577-40-7 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2741 - 2751
  • 5
  • [ 28315-93-7 ]
  • [ 13577-40-7 ]
Reference: [1] Synthetic Communications, 2014, vol. 44, # 19, p. 2879 - 2885
  • 6
  • [ 529-35-1 ]
  • [ 13577-40-7 ]
Reference: [1] Synthetic Communications, 2014, vol. 44, # 19, p. 2879 - 2885
  • 7
  • [ 101533-70-4 ]
  • [ 13577-40-7 ]
Reference: [1] Synthetic Communications, 2014, vol. 44, # 19, p. 2879 - 2885
  • 8
  • [ 941-98-0 ]
  • [ 57605-95-5 ]
  • [ 13577-40-7 ]
  • [ 23357-50-8 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2741 - 2751
  • 9
  • [ 119-64-2 ]
  • [ 27969-97-7 ]
  • [ 13577-40-7 ]
Reference: [1] Journal of Organometallic Chemistry, 1988, vol. 342, p. 315 - 338
  • 10
  • [ 119-64-2 ]
  • [ 108-24-7 ]
  • [ 774-55-0 ]
  • [ 13577-40-7 ]
Reference: [1] Patent: US2588123, 1946, ,
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