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[ CAS No. 123-32-0 ] {[proInfo.proName]}

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Chemical Structure| 123-32-0
Chemical Structure| 123-32-0
Structure of 123-32-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 123-32-0 ]

CAS No. :123-32-0 MDL No. :MFCD00006147
Formula : C6H8N2 Boiling Point : No data available
Linear Structure Formula :C4N2H2(CH3)2 InChI Key :LCZUOKDVTBMCMX-UHFFFAOYSA-N
M.W : 108.14 Pubchem ID :31252
Synonyms :

Calculated chemistry of [ 123-32-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.96
TPSA : 25.78 ?2

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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : -0.14
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 3.73 mg/ml ; 0.0345 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 19.4 mg/ml ; 0.179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.471 mg/ml ; 0.00436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 123-32-0 ]

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

Application In Synthesis of [ 123-32-0 ]

* 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 [ 123-32-0 ]
  • Downstream synthetic route of [ 123-32-0 ]

[ 123-32-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 78-90-0 ]
  • [ 56-81-5 ]
  • [ 123-32-0 ]
  • [ 108-50-9 ]
  • [ 77164-93-3 ]
Reference： [1] Chinese Chemical Letters, 2013, vol. 24, # 8, p. 751 - 754
  • 2
  • [ 78-90-0 ]
  • [ 56-81-5 ]
  • [ 123-32-0 ]
  • [ 61892-95-3 ]
  • [ 108-50-9 ]
  • [ 77164-93-3 ]
Reference： [1] Chinese Chemical Letters, 2013, vol. 24, # 8, p. 751 - 754
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