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[ CAS No. 121649-61-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 121649-61-4
Chemical Structure| 121649-61-4
Chemical Structure| 121649-61-4
Structure of 121649-61-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 121649-61-4 ]

CAS No. :121649-61-4 MDL No. :MFCD20694508
Formula : C10H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CRICWBSRSIVCOV-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :14471155
Synonyms :

Calculated chemistry of [ 121649-61-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.14
TPSA : 78.34 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.14 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -2.5
Solubility : 0.609 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.24 mg/ml ; 0.00638 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 121649-61-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 121649-61-4 ]

* 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 [ 121649-61-4 ]
  • Downstream synthetic route of [ 121649-61-4 ]

[ 121649-61-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6083-78-9 ]
  • [ 121649-61-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 1106 - 1109
  • 2
  • [ 121649-58-9 ]
  • [ 121649-61-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 1106 - 1109
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