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[ CAS No. 111-90-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 111-90-0
Chemical Structure| 111-90-0
Chemical Structure| 111-90-0
Structure of 111-90-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111-90-0 ]

CAS No. :111-90-0 MDL No. :MFCD00002872
Formula : C6H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XXJWXESWEXIICW-UHFFFAOYSA-N
M.W : 134.17 Pubchem ID :8146
Synonyms :

Calculated chemistry of [ 111-90-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.29
TPSA : 38.69 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) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : -0.54
Log Po/w (WLOGP) : 0.03
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.06
Solubility : 156.0 mg/ml ; 1.16 mol/l
Class : Highly soluble
Log S (Ali) : 0.2
Solubility : 211.0 mg/ml ; 1.57 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.16
Solubility : 9.2 mg/ml ; 0.0685 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 111-90-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 111-90-0 ]

* 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 [ 111-90-0 ]
  • Downstream synthetic route of [ 111-90-0 ]

[ 111-90-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 153437-17-3 ]
  • [ 111-90-0 ]
  • [ 89-77-0 ]
  • [ 31374-18-2 ]
Reference: [1] Patent: US5952333, 1999, A,
  • 2
  • [ 62732-91-6 ]
  • [ 111-90-0 ]
  • [ 112-60-7 ]
Reference: [1] Patent: US4001423, 1977, A,
  • 3
  • [ 111-90-0 ]
  • [ 1663-67-8 ]
  • [ 75-65-0 ]
  • [ 541-16-2 ]
Reference: [1] Helvetica Chimica Acta, 1997, vol. 80, # 1, p. 293 - 316
  • 4
  • [ 111-90-0 ]
  • [ 98-53-3 ]
  • [ 98-52-2 ]
Reference: [1] Patent: US5196601, 1993, A,
  • 5
  • [ 111-90-0 ]
  • [ 143654-62-0 ]
Reference: [1] Patent: US5637770, 1997, A,
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