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[ CAS No. 1450754-40-1 ] {[proInfo.proName]}

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Chemical Structure| 1450754-40-1
Chemical Structure| 1450754-40-1
Structure of 1450754-40-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1450754-40-1 ]

CAS No. :1450754-40-1 MDL No. :MFCD29041964
Formula : C7H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZQZAQQAINFKNQT-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :101043814
Synonyms :

Calculated chemistry of [ 1450754-40-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.29
TPSA : 37.3 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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.18
Solubility : 84.2 mg/ml ; 0.668 mol/l
Class : Very soluble
Log S (Ali) : -0.03
Solubility : 117.0 mg/ml ; 0.926 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 15.4 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 1450754-40-1 ]

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

Application In Synthesis of [ 1450754-40-1 ]

* 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 [ 1450754-40-1 ]
  • Downstream synthetic route of [ 1450754-40-1 ]

[ 1450754-40-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1450754-40-1 ]
  • [ 1450754-41-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8551 - 8556[2] Angew. Chem., 2013, vol. 125, # 33, p. 8713 - 8718,6
[3] Angewandte Chemie - International Edition, 2017, vol. 56, # 5, p. 1396 - 1401[4] Angew. Chem., 2017, vol. 129, p. 1417 - 1422,6
[5] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14521 - 14525[6] Angew. Chem., 2017, vol. 129, p. 14713 - 14717,5
[7] Chemistry - A European Journal, 2016, vol. 22, # 23, p. 7824 - 7836
[8] Journal of the American Chemical Society, 2016, vol. 138, # 48, p. 15596 - 15604
  • 2
  • [ 1450754-40-1 ]
  • [ 1450754-38-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8551 - 8556[2] Angew. Chem., 2013, vol. 125, # 33, p. 8713 - 8718,6
[3] Chemistry - A European Journal, 2016, vol. 22, # 23, p. 7824 - 7836
[4] Journal of the American Chemical Society, 2016, vol. 138, # 48, p. 15596 - 15604
  • 3
  • [ 1450754-40-1 ]
  • [ 1450752-97-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8551 - 8556[2] Angew. Chem., 2013, vol. 125, # 33, p. 8713 - 8718,6
[3] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14521 - 14525[4] Angew. Chem., 2017, vol. 129, p. 14713 - 14717,5
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