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[ CAS No. 27692-74-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27692-74-6
Chemical Structure| 27692-74-6
Chemical Structure| 27692-74-6
Structure of 27692-74-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27692-74-6 ]

CAS No. :27692-74-6 MDL No. :MFCD00053060
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WZXYYQHVDJMIFF-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :307158
Synonyms :

Calculated chemistry of [ 27692-74-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.09
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.194 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.274 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00476 mg/ml ; 0.0000258 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 27692-74-6 ]

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 [ 27692-74-6 ]

* 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 [ 27692-74-6 ]
  • Downstream synthetic route of [ 27692-74-6 ]

[ 27692-74-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 27692-74-6 ]
  • [ 221532-96-3 ]
Reference: [1] Patent: WO2013/170113, 2013, A1,
[2] Patent: US2014/336168, 2014, A1,
[3] Patent: JP2015/520752, 2015, A,
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