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CAS No. : | 17139-63-8 | MDL No. : | N/A |
Formula : | C10H16N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LXHROYRRLGUYIZ-UHFFFAOYSA-N |
M.W : | 164.25 | Pubchem ID : | 22921283 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 54.64 |
TPSA : | 52.04 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) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.37 |
Log Po/w (WLOGP) : | 2.07 |
Log Po/w (MLOGP) : | 2.1 |
Log Po/w (SILICOS-IT) : | 1.69 |
Consensus Log Po/w : | 1.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.96 |
Solubility : | 1.8 mg/ml ; 0.011 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.07 |
Solubility : | 1.41 mg/ml ; 0.0086 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.9 |
Solubility : | 0.208 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.29 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | Packing Group: | |
GHS Pictogram: |
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* 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 2 steps 1: sulfuric acid; nitric acid / 0.5 h / 0 - 20 °C 2: hydrogen / ethanol / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With hydrogen In ethanol at 60℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With hydrogenchloride; toluene-4-sulfonic acid; potassium iodide; sodium nitrite In water; acetonitrile at 10 - 20℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: sodium nitrite; potassium iodide; hydrogenchloride; toluene-4-sulfonic acid / water; acetonitrile / 10 h / 10 - 20 °C 2.1: n-butyllithium; Triisopropyl borate / tetrahydrofuran; diethyl ether / 21 h / -78 - 20 °C 2.2: 3.5 h / Reflux |