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[ CAS No. 43078-60-0 ] {[proInfo.proName]}

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Chemical Structure| 43078-60-0
Chemical Structure| 43078-60-0
Structure of 43078-60-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 43078-60-0 ]

CAS No. :43078-60-0 MDL No. :MFCD03413657
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFLLABOTLITCPP-UHFFFAOYSA-N
M.W :122.17 Pubchem ID :12235083
Synonyms :

Calculated chemistry of [ 43078-60-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.57
TPSA : 38.91 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 2.69 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 6.09 mg/ml ; 0.0499 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.493 mg/ml ; 0.00404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 43078-60-0 ]

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 [ 43078-60-0 ]

* 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 [ 43078-60-0 ]
  • Downstream synthetic route of [ 43078-60-0 ]

[ 43078-60-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 76139-65-6 ]
  • [ 43078-60-0 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 5, p. 2691 - 2705
  • 2
  • [ 14248-66-9 ]
  • [ 43078-60-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1988, vol. 330, # 1, p. 154 - 158
[2] Journal of the American Chemical Society, 2012, vol. 134, # 5, p. 2691 - 2705
  • 3
  • [ 3718-65-8 ]
  • [ 43078-60-0 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 5, p. 2691 - 2705
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