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CAS No. : | 5344-90-1 | MDL No. : | MFCD00007749 |
Formula : | C7H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYFOAVADNIHPTR-UHFFFAOYSA-N |
M.W : | 123.15 | Pubchem ID : | 21439 |
Synonyms : |
(2-Aminophenyl)methanol;2-Hydroxymethylaniline
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 36.97 |
TPSA : | 46.25 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) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | -0.05 |
Log Po/w (WLOGP) : | 0.62 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 0.98 |
Consensus Log Po/w : | 0.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.0 |
Solubility : | 12.3 mg/ml ; 0.1 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.47 |
Solubility : | 41.7 mg/ml ; 0.338 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.82 |
Solubility : | 1.86 mg/ml ; 0.0151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
92% | for 12 h; | Example 5 N-methyl-o-aminobenzyl alcohol A mixture of o-aminobenzyl alcohol (1 g) in DMC (30 ml) is prepared according to the method described in example 1. The two compounds are made to react in the presence of NaY-faujasite (1 g) for 12 hours in the conditions described in the preceding examples. The yield on the isolated title product is 92percent. The mono-N-methylation selectivity is 99percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72.5% | With N-Bromosuccinimide In N,N-dimethyl-formamide for 2 h; Cooling with ice | To the reaction flask was added anthranilic alcohol (5.00 g, 40.0 mmol, commercially available), DMF (25 ml) was stirred at ice bath was added portionwise NBS (7.23 g, 40.0 mmol), the ice bath for 2 hours the reaction stirring the reaction solution was directly poured into ice water, filtered, washed and dried to obtain a white solid 5.86 g, yield 72.5percent. |
72.5% | With N-Bromosuccinimide In N,N-dimethyl-formamide for 2 h; Cooling with ice | Dissolve o-aminobenzyl alcohol (5.00 g, 40.0 mmol, commercially available) in 25 mL DMF.NBS (7.23 g, 40.0 mmol) was added in portions with ice-bath stirring.After 2 hours of ice bath reaction, the reaction solution was poured directly into ice water with stirring.filter,washing,dry,5.86 grams of white solidYield 72.5percent. |
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