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[ CAS No. 136030-04-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 136030-04-1
Chemical Structure| 136030-04-1
Chemical Structure| 136030-04-1
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Product Details of [ 136030-04-1 ]

CAS No. :136030-04-1 MDL No. :MFCD20489103
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :HXXJMMLIEYAFOZ-ZETCQYMHSA-N
M.W : 129.20 Pubchem ID :853003
Synonyms :

Calculated chemistry of [ 136030-04-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 16.9 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 136030-04-1 ]

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 [ 136030-04-1 ]

* 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 [ 136030-04-1 ]
  • Downstream synthetic route of [ 136030-04-1 ]

[ 136030-04-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 41447-18-1 ]
  • [ 136030-04-1 ]
Reference: [1] Tetrahedron Asymmetry, 2010, vol. 21, # 19, p. 2334 - 2345
[2] Journal of Organic Chemistry, 1995, vol. 60, # 18, p. 5763 - 5769
  • 2
  • [ 88013-94-9 ]
  • [ 136030-04-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 20, p. 6386 - 6392
  • 3
  • [ 136312-85-1 ]
  • [ 136030-04-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 20, p. 6386 - 6392
  • 4
  • [ 3105-95-1 ]
  • [ 136030-04-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 20, p. 6386 - 6392
  • 5
  • [ 150130-30-6 ]
  • [ 136030-04-1 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 18, p. 5763 - 5769
[2] Journal of Organic Chemistry, 1995, vol. 60, # 18, p. 5763 - 5769
[3] Journal of Organic Chemistry, 1995, vol. 60, # 18, p. 5763 - 5769
  • 6
  • [ 157026-38-5 ]
  • [ 136030-04-1 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 18, p. 5763 - 5769
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