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[ CAS No. 5978-70-1 ] {[proInfo.proName]}

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Chemical Structure| 5978-70-1
Chemical Structure| 5978-70-1
Structure of 5978-70-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5978-70-1 ]

CAS No. :5978-70-1 MDL No. :MFCD00064284
Formula : C8H18O Boiling Point : -
Linear Structure Formula :- InChI Key :SJWFXCIHNDVPSH-MRVPVSSYSA-N
M.W : 130.23 Pubchem ID :80080
Synonyms :

Calculated chemistry of [ 5978-70-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.73
TPSA : 20.23 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) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.14
Solubility : 0.934 mg/ml ; 0.00717 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.135 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 0.999 mg/ml ; 0.00767 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 5978-70-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5978-70-1 ]

* 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 [ 5978-70-1 ]
  • Downstream synthetic route of [ 5978-70-1 ]

[ 5978-70-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4128-31-8 ]
  • [ 32807-28-6 ]
  • [ 5978-70-1 ]
  • [ 88496-70-2 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 4, p. 1730 - 1732
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