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CAS No. : | 201286-99-9 | MDL No. : | MFCD08692367 |
Formula : | C8H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WTNPPQUZRFSUQF-UHFFFAOYSA-N |
M.W : | 148.16 | Pubchem ID : | 135566389 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.08 |
TPSA : | 48.91 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) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 0.76 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 1.58 |
Log Po/w (MLOGP) : | 0.84 |
Log Po/w (SILICOS-IT) : | 2.0 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 0.629 mg/ml ; 0.00425 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.24 |
Solubility : | 0.855 mg/ml ; 0.00577 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.294 mg/ml ; 0.00198 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
81% | Stage #1: With boron tribromide In dichloromethane at 20℃; Cooling with ice Stage #2: With water; sodium hydrogencarbonate In dichloromethaneCooling with ice |
To an ice cold solution of 6-methoxy-3-methyl-1 H-indazole (620 mg, 3.82 mmol) in CH2CI2 (25 mL) was added a solution of BBr3 in CH2CI2 (1 M, 17 ml_). The ice bath was removed and the reaction was allowed to warm to room temperature and stirred overnight. The solution was carefully quenched by slowly pouring into iced saturated aqueous NaHCO3. The phases were separated and the aqueous phase was extracted with EtOAc (3x). The combined organic extracts were concentrated and the crude material was purified Biotage (4OS column, 45-60percent acetone/heptane) to provide 3-methyl-1 H-indazol-6-ol (458 mg, 81 percent). |
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