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[ CAS No. 2199-50-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2199-50-0
Chemical Structure| 2199-50-0
Chemical Structure| 2199-50-0
Structure of 2199-50-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2199-50-0 ]

CAS No. :2199-50-0 MDL No. :MFCD01006756
Formula : C8H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KCDURADJPCIWEU-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :12586753
Synonyms :

Calculated chemistry of [ 2199-50-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.85
TPSA : 42.09 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.63 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.34 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.532 mg/ml ; 0.00348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 2199-50-0 ]

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 [ 2199-50-0 ]

* 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 [ 2199-50-0 ]
  • Downstream synthetic route of [ 2199-50-0 ]

[ 2199-50-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2199-50-0 ]
  • [ 100047-52-7 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1956, vol. 46, p. 847,854
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 17, p. 4914 - 4919
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