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[ CAS No. 110860-60-1 ] {[proInfo.proName]}

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Chemical Structure| 110860-60-1
Chemical Structure| 110860-60-1
Structure of 110860-60-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 110860-60-1 ]

CAS No. :110860-60-1 MDL No. :MFCD08693264
Formula : C6H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UTGQTDLLIDYCAB-UHFFFAOYSA-N
M.W : 155.16 Pubchem ID :15140326
Synonyms :

Calculated chemistry of [ 110860-60-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.17
TPSA : 70.14 ?2

Pharmacokinetics

GI absorption : High
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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.53
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 10.0 mg/ml ; 0.0647 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 7.34 mg/ml ; 0.0473 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.5
Solubility : 49.1 mg/ml ; 0.316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 110860-60-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110860-60-1 ]

* 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.

  • Downstream synthetic route of [ 110860-60-1 ]
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