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CAS No. : | 944905-12-8 | MDL No. : | MFCD10696290 |
Formula : | C9H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OVXVHBLEQBCOCU-UHFFFAOYSA-N |
M.W : | 160.17 | Pubchem ID : | 55262346 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.39 |
TPSA : | 34.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 0.4 |
Log Po/w (SILICOS-IT) : | 1.24 |
Consensus Log Po/w : | 1.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 0.931 mg/ml ; 0.00581 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.78 |
Solubility : | 2.67 mg/ml ; 0.0167 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.41 |
Solubility : | 0.623 mg/ml ; 0.00389 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene / tetrahydrofuran / 0 °C 2.1: ammonium hydroxide; triphenylphosphine / tetrahydrofuran / 20 °C 3.1: N-ethyl-N,N-diisopropylamine / 130 °C / Sealed tube 4.1: acetic acid; sodium nitrite / water / 1.5 h / 0 °C 4.2: 20 °C 5.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / water; 1,4-dioxane / 110 °C / Inert atmosphere 6.1: Chiralpak / ethanol; 2,2'-iminobis[ethanol] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: isopropylamine hydrochloride; sodium tetraborate decahydrate; amine transaminase-436; pyridoxal 5'-phosphate; sodium hydroxide / water; dimethyl sulfoxide / 72 h / 44 - 54 °C / pH 10 / Enzymatic reaction 2.1: ammonia / water; dichloromethane / 10 - 20 °C 3.1: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one / 120 °C 4.1: sodium nitrite; acetic acid / water / 4 h / 5 °C 4.2: 4 h / 25 °C 5.1: potassium carbonate / water; iso-butanol / 0.08 h / Inert atmosphere 5.2: 2 h / 30 - 65 °C / Inert atmosphere |
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