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CAS No. : | 1628332-52-4 | MDL No. : | MFCD32067913 |
Formula : | C17H13N5O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZTYRLXUTLYBVHH-UHFFFAOYSA-N |
M.W : | 319.32 | Pubchem ID : | 135567128 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 21 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 88.21 |
TPSA : | 85.69 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.19 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 1.49 |
Log Po/w (WLOGP) : | 2.36 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.14 |
Solubility : | 0.23 mg/ml ; 0.000721 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.9 |
Solubility : | 0.405 mg/ml ; 0.00127 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.03 |
Solubility : | 0.000295 mg/ml ; 0.000000925 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.74 |
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 3 steps 1.1: sodium hydroxide / water; methanol / 76 h / 20 °C 2.1: sodium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 0.67 h / 0 - 20 °C 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 3.2: 23 h / 110 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sodium hydroxide / methanol / 1 h / 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran / 16 h 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 3.2: 23 h / 110 °C | ||
Multi-step reaction with 3 steps 1.1: sodium hydroxide / methanol / 1 h / 20 °C 2.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran; water / 3 h / 20 °C 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 3.2: 23 h / 110 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran / 16 h 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 2.2: 23 h / 110 °C | ||
Multi-step reaction with 2 steps 1.1: 3-chloro-benzenecarboperoxoic acid / tetrahydrofuran; water / 3 h / 20 °C 2.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 20 - 110 °C 2.2: 23 h / 110 °C |