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[ CAS No. 77661-80-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 77661-80-4
Chemical Structure| 77661-80-4
Chemical Structure| 77661-80-4
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Quality Control of [ 77661-80-4 ]

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Product Details of [ 77661-80-4 ]

CAS No. :77661-80-4 MDL No. :MFCD27928651
Formula : C12H18O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FPTZGUNAYOEVGA-UHFFFAOYSA-N
M.W : 210.26 Pubchem ID :10512639
Synonyms :

Calculated chemistry of [ 77661-80-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.85
TPSA : 49.69 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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 6.74 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 7.54 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.18 mg/ml ; 0.000857 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 77661-80-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 77661-80-4 ]

* 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 [ 77661-80-4 ]
  • Downstream synthetic route of [ 77661-80-4 ]

[ 77661-80-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 77661-80-4 ]
  • [ 104227-87-4 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 19, p. 6903 - 6914
  • 2
  • [ 77661-80-4 ]
  • [ 251922-46-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 9, p. 1334 - 1337
[2] Patent: WO2014/49133, 2014, A1,
[3] Patent: WO2015/142903, 2015, A2,
[4] Patent: WO2015/140133, 2015, A1,
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