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CAS No. : | 252061-66-8 | MDL No. : | MFCD10000830 |
Formula : | C8H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NLNNRNIJRFYGFB-UHFFFAOYSA-N |
M.W : | 149.15 | Pubchem ID : | 22594207 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.42 |
TPSA : | 49.33 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.91 cm/s |
Log Po/w (iLOGP) : | 0.98 |
Log Po/w (XLOGP3) : | 0.42 |
Log Po/w (WLOGP) : | 0.1 |
Log Po/w (MLOGP) : | 0.52 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 0.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.43 |
Solubility : | 5.5 mg/ml ; 0.0369 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.02 |
Solubility : | 14.1 mg/ml ; 0.0948 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.29 |
Solubility : | 0.758 mg/ml ; 0.00508 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.12 |
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 |
---|---|---|
79% | Stage #1: With boron tribromide In dichloromethane at 0 - 20℃; for 3.33333 h; Stage #2: With methanol In dichloromethane at 0℃; for 3 h; |
5-Hydroxy-2,3-dihydro-isoindol-1-oneTo a suspension of 5-Methoxy-2,3-dihydro-isoindol-1-one (5.65 g, 34.6 mmol) in dichloromethane (300 mL) was added boron tribromide (25.1 g, 100 mmol, 1.0 M solution in DCM) slowly over 20 min at 0 0C. The reaction was allowed to warm to room temperature after addition (3 h). The reaction was quenched with methanol (100 mL) at 0 0C and then allowed to stir for 3 h. The solution was concentrated and 500 mL of water was added and heated to 60 0C for 1 hour. The mixture was cooled and 5-Hydroxy-2,3-dihydro-isoindol-1-one was filtered off as a solid (4.10 g, 79percent, CASNo. 252061-66-8). MS: ES: M+1: 150.0 (149.0) |
72% | Stage #1: With boron tribromide In dichloromethane at -78 - 20℃; for 16 h; Stage #2: With methanol In dichloromethane at -78℃; for 1 h; |
A mixture Of 5-METHOXY-2, 3-DIHYDRO-ISOINDOL-1-ONE (3.7 g, 23 mmol) and boron tri- bromide (1 M in [CH2C12,] 15.2 mL, 88 mmol) in [CH2CI2] (30 mL) [AT-78 C] was stirred for 16 h at RT. The mixture was then cooled [TO-78 C] and [MEOH] (25 mL) was added. After lh at-78 C the mixture was evaporated and the residue purified by chromatography [(SI02,] [CH2C12] : 2N NH3-MeOH 98: 2 to 90: 10) to afford the title product (2.5 g, 72percent) as an off- white solid. MS m/e = 148.0 (M-H+). |
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