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[ CAS No. 1239605-12-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1239605-12-9
Chemical Structure| 1239605-12-9
Chemical Structure| 1239605-12-9
Structure of 1239605-12-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1239605-12-9 ]

CAS No. :1239605-12-9 MDL No. :MFCD19215827
Formula : C7H6N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BKNDBCLJFUKLAQ-UHFFFAOYSA-N
M.W :118.14 Pubchem ID :55285811
Synonyms :

Calculated chemistry of [ 1239605-12-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.58
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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 5.52 mg/ml ; 0.0467 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 18.5 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.37 mg/ml ; 0.0201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1239605-12-9 ]

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 [ 1239605-12-9 ]

* 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 [ 1239605-12-9 ]
  • Downstream synthetic route of [ 1239605-12-9 ]

[ 1239605-12-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 765307-12-8 ]
  • [ 1239605-12-9 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 35, p. 7169 - 7178
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