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[ CAS No. 44520-55-0 ] {[proInfo.proName]}

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Chemical Structure| 44520-55-0
Chemical Structure| 44520-55-0
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Product Details of [ 44520-55-0 ]

CAS No. :44520-55-0 MDL No. :MFCD00270215
Formula : C4H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MUVQIIBPDFTEKM-IMJSIDKUSA-N
M.W : 105.14 Pubchem ID :7020320
Synonyms :

Calculated chemistry of [ 44520-55-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 26.37
TPSA : 66.48 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) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -1.58
Log Po/w (WLOGP) : -1.31
Log Po/w (MLOGP) : -1.06
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : -0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.64
Solubility : 454.0 mg/ml ; 4.32 mol/l
Class : Highly soluble
Log S (Ali) : 0.69
Solubility : 518.0 mg/ml ; 4.92 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.81
Solubility : 679.0 mg/ml ; 6.46 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 44520-55-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 44520-55-0 ]

* 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 [ 44520-55-0 ]
  • Downstream synthetic route of [ 44520-55-0 ]

[ 44520-55-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 82679-55-8 ]
  • [ 44520-55-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2001, vol. 40, # 14, p. 2671 - 2673
  • 2
  • [ 3182-94-3 ]
  • [ 44520-55-0 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1965, vol. 13, # 8, p. 995 - 1000
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