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[ CAS No. 102281-45-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 102281-45-8
Chemical Structure| 102281-45-8
Structure of 102281-45-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 102281-45-8 ]

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Product Details of [ 102281-45-8 ]

CAS No. :102281-45-8 MDL No. :MFCD00069926
Formula : C9H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CMUHFUGDYMFHEI-MRVPVSSYSA-N
M.W : 180.20 Pubchem ID :1268124
Synonyms :

Calculated chemistry of [ 102281-45-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 49.91
TPSA : 89.34 ?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) : -8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -2.2
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : -1.7
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : -0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.29
Solubility : 348.0 mg/ml ; 1.93 mol/l
Class : Highly soluble
Log S (Ali) : 0.86
Solubility : 1290.0 mg/ml ; 7.17 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.5
Solubility : 5.63 mg/ml ; 0.0313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 102281-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 102281-45-8 ]

* 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 [ 102281-45-8 ]
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