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[ CAS No. 60565-89-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60565-89-1
Chemical Structure| 60565-89-1
Chemical Structure| 60565-89-1
Structure of 60565-89-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60565-89-1 ]

CAS No. :60565-89-1 MDL No. :MFCD08460178
Formula : C6H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UCVJSGPCVKPWLY-UHFFFAOYSA-N
M.W : 128.17 Pubchem ID :18985347
Synonyms :

Calculated chemistry of [ 60565-89-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.57
TPSA : 32.34 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : -0.54
Log Po/w (WLOGP) : -1.32
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : -0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.29
Solubility : 65.1 mg/ml ; 0.508 mol/l
Class : Very soluble
Log S (Ali) : 0.33
Solubility : 274.0 mg/ml ; 2.14 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.89
Solubility : 16.4 mg/ml ; 0.128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 60565-89-1 ]

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

Application In Synthesis of [ 60565-89-1 ]

* 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 [ 60565-89-1 ]
  • Downstream synthetic route of [ 60565-89-1 ]

[ 60565-89-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 266353-19-9 ]
  • [ 60565-89-1 ]
Reference: [1] Patent: US2015/197493, 2015, A1,
[2] Patent: US2015/225355, 2015, A1,
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