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[ CAS No. 18180-30-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18180-30-8
Chemical Structure| 18180-30-8
Chemical Structure| 18180-30-8
Structure of 18180-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18180-30-8 ]

CAS No. :18180-30-8 MDL No. :MFCD00099300
Formula : C6H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SYFZCLMMUNCHNH-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :281888
Synonyms :

Calculated chemistry of [ 18180-30-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.17
TPSA : 21.76 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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 60.5 mg/ml ; 0.54 mol/l
Class : Very soluble
Log S (Ali) : 0.11
Solubility : 143.0 mg/ml ; 1.28 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.51
Solubility : 34.3 mg/ml ; 0.306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 18180-30-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P261-P308+P313 UN#:2810
Hazard Statements:H332-H334-H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18180-30-8 ]

* 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 [ 18180-30-8 ]
  • Downstream synthetic route of [ 18180-30-8 ]

[ 18180-30-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 107-19-7 ]
  • [ 106-89-8 ]
  • [ 18180-30-8 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 13, p. 2960 - 2964
[2] Journal of Chemical Research, Miniprint, 1997, # 11, p. 2459 - 2471
[3] Russian Journal of Organic Chemistry, 2017, vol. 53, # 11, p. 1740 - 1741[4] Zh. Org. Khim., 2017, vol. 53, # 11, p. 1702 - 1703,2
[5] Journal of Polymer Science, Part A: Polymer Chemistry, 2018, vol. 56, # 9, p. 986 - 993
[6] Organic Letters, 2011, vol. 13, # 15, p. 4140 - 4143
[7] Tetrahedron, 1996, vol. 52, # 18, p. 6437 - 6452
[8] Russian Journal of Applied Chemistry, 2000, vol. 73, # 1, p. 174 - 175
[9] Angewandte Chemie - International Edition, 2018, vol. 57, # 39, p. 12759 - 12764[10] Angew. Chem., 2018, vol. 130, # 39, p. 12941 - 12946,6
  • 2
  • [ 55275-37-1 ]
  • [ 18180-30-8 ]
Reference: [1] Synthesis, 2011, # 15, p. 2377 - 2382
  • 3
  • [ 1607-37-0 ]
  • [ 107-19-7 ]
  • [ 18180-30-8 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 18, p. 6437 - 6452
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