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CAS No. : | 18514-84-6 | MDL No. : | MFCD08704234 |
Formula : | C8H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 146.15 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.36 |
TPSA : | 45.75 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 0.92 |
Log Po/w (MLOGP) : | 0.45 |
Log Po/w (SILICOS-IT) : | 2.12 |
Consensus Log Po/w : | 1.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.94 |
Solubility : | 1.7 mg/ml ; 0.0116 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.36 |
Solubility : | 6.34 mg/ml ; 0.0434 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.0895 mg/ml ; 0.000612 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
23% | Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 20℃; |
Intermediate 1 : Preparation of 1.4-Dihvdro-4-cinnolinone: <n="30"/>A solution of sodium nitrite (4.0 g, 59 mmol) in water (10 ml) was added over 20 minutes to a stirred mixture of 2 -aminoacetophenone (5.0 g, 37.03 mmol) and concentrated hydrochloric acid (31 ml) cooled in an ice bath. The resulting mixture was stirred at the same temperature for 2h and then at room temperature overnight. The mixture was concentrated under reduced pressure. Work-up (AcOEt/brine) after neutralization of the residue with aqueous sodium acetate gave the title compound (1.25 g, 23percent). 1H-NMR (δ ppm, OMSO-d6, 300 MHz): 13.48 (br. s, IH); 8.01 (d, J = 8.1, IH); 7.82-7.73 (m, 2H); 7.57 (d, J = 8.1, IH); 7.41 (t, J = 7.8, IH). |
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