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[ CAS No. 584-03-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 584-03-2
Chemical Structure| 584-03-2
Chemical Structure| 584-03-2
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Product Details of [ 584-03-2 ]

CAS No. :584-03-2 MDL No. :MFCD00004570
Formula : C4H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BMRWNKZVCUKKSR-UHFFFAOYSA-N
M.W :90.12 Pubchem ID :11429
Synonyms :

Calculated chemistry of [ 584-03-2 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.67
TPSA : 40.46 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : -0.18
Log Po/w (WLOGP) : -0.25
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.15
Solubility : 63.3 mg/ml ; 0.703 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 55.0 mg/ml ; 0.611 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.12
Solubility : 119.0 mg/ml ; 1.32 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 584-03-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 584-03-2 ]

* 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 [ 584-03-2 ]
  • Downstream synthetic route of [ 584-03-2 ]

[ 584-03-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 909878-64-4 ]
  • [ 109-99-9 ]
  • [ 453-20-3 ]
  • [ 110-63-4 ]
  • [ 18826-95-4 ]
  • [ 4358-64-9 ]
  • [ 513-85-9 ]
  • [ 584-03-2 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 14, p. 2768 - 2783
  • 2
  • [ 4435-50-1 ]
  • [ 109-99-9 ]
  • [ 453-20-3 ]
  • [ 110-63-4 ]
  • [ 18826-95-4 ]
  • [ 4358-64-9 ]
  • [ 513-85-9 ]
  • [ 584-03-2 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 14, p. 2768 - 2783
  • 3
  • [ 909878-64-4 ]
  • [ 109-99-9 ]
  • [ 453-20-3 ]
  • [ 110-63-4 ]
  • [ 4435-50-1 ]
  • [ 18826-95-4 ]
  • [ 3068-00-6 ]
  • [ 4358-64-9 ]
  • [ 513-85-9 ]
  • [ 584-03-2 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 14, p. 2768 - 2783
  • 4
  • [ 909878-64-4 ]
  • [ 109-99-9 ]
  • [ 453-20-3 ]
  • [ 110-63-4 ]
  • [ 4435-50-1 ]
  • [ 18826-95-4 ]
  • [ 3068-00-6 ]
  • [ 6968-16-7 ]
  • [ 4358-64-9 ]
  • [ 513-85-9 ]
  • [ 584-03-2 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 14, p. 2768 - 2783
  • 5
  • [ 3068-00-6 ]
  • [ 109-99-9 ]
  • [ 453-20-3 ]
  • [ 71-23-8 ]
  • [ 57-55-6 ]
  • [ 110-63-4 ]
  • [ 18826-95-4 ]
  • [ 56-81-5 ]
  • [ 4358-64-9 ]
  • [ 513-85-9 ]
  • [ 584-03-2 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 14, p. 2768 - 2783
  • 6
  • [ 106-88-7 ]
  • [ 96-20-8 ]
  • [ 13552-21-1 ]
  • [ 584-03-2 ]
Reference: [1] Physical Chemistry Chemical Physics, 2018, vol. 20, # 3, p. 1583 - 1590
  • 7
  • [ 584-03-2 ]
  • [ 3347-90-8 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 11, p. 1992 - 1994
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