97.0%(GC)| A1454113|Formula:C3H6N2O|Molecular Weight:86.0950000+ products instock " />

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[ CAS No. 120-93-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 120-93-4
Chemical Structure| 120-93-4
Structure of 120-93-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 120-93-4 ]

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Product Details of [ 120-93-4 ]

CAS No. :120-93-4 MDL No. :MFCD00005257
Formula : C3H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YAMHXTCMCPHKLN-UHFFFAOYSA-N
M.W : 86.09 Pubchem ID :8453
Synonyms :

Calculated chemistry of [ 120-93-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.44
TPSA : 41.13 ?2

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) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : -1.26
Log Po/w (WLOGP) : -1.46
Log Po/w (MLOGP) : -0.83
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : -0.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.42
Solubility : 226.0 mg/ml ; 2.63 mol/l
Class : Highly soluble
Log S (Ali) : 0.89
Solubility : 672.0 mg/ml ; 7.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.6
Solubility : 21.8 mg/ml ; 0.254 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 120-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 120-93-4 ]

* 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 [ 120-93-4 ]
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