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[ CAS No. 13148-61-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13148-61-3
Chemical Structure| 13148-61-3
Chemical Structure| 13148-61-3
Structure of 13148-61-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13148-61-3 ]

CAS No. :13148-61-3 MDL No. :MFCD09755521
Formula : C4H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DHNLWBALDJWTTH-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :17244514
Synonyms :

Calculated chemistry of [ 13148-61-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.07
TPSA : 38.92 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.63
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 5.19 mg/ml ; 0.0529 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 10.5 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 2.61 mg/ml ; 0.0266 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 13148-61-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13148-61-3 ]

* 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 [ 13148-61-3 ]
  • Downstream synthetic route of [ 13148-61-3 ]

[ 13148-61-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 624-84-0 ]
  • [ 115-80-0 ]
  • [ 13148-61-3 ]
Reference: [1] Patent: WO2005/74904, 2005, A2, . Location in patent: Page/Page column 60
[2] Patent: WO2005/63742, 2005, A2, . Location in patent: Page/Page column 26
[3] Patent: WO2005/74904, 2005, A2, . Location in patent: Page/Page column 60
  • 2
  • [ 13148-70-4 ]
  • [ 13148-61-3 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 3442 - 3444
  • 3
  • [ 5818-15-5 ]
  • [ 122-51-0 ]
  • [ 13148-61-3 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 3442 - 3444
  • 4
  • [ 5818-15-5 ]
  • [ 149-73-5 ]
  • [ 13148-61-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 11, p. 2909 - 2914
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