Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 62803-47-8 | MDL No. : | MFCD00513530 |
Formula : | C9H8O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MOANRQDXNNXOLW-UHFFFAOYSA-N |
M.W : | 148.16 | Pubchem ID : | 7020659 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.51 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 1.32 |
Log Po/w (XLOGP3) : | 1.31 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 2.28 |
Consensus Log Po/w : | 1.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.99 |
Solubility : | 1.52 mg/ml ; 0.0103 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.69 |
Solubility : | 3.0 mg/ml ; 0.0202 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.52 |
Solubility : | 0.447 mg/ml ; 0.00302 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.42 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H317-H319 | 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 |
---|---|---|
66% | Stage #1: With aluminum (III) chloride In toluene at 20℃; for 1 h; Reflux Stage #2: With water In toluene |
To a stirred suspension of aluminum chloride (5.3 g, 39.7 mmol) in toluene (75 mL) was slowly added 6-methoxy-l-indanone (2.5 g, 15.4 mmol) at room temperature under a nitrogen atmosphere. The residual 6-methoxy-l-indanone which remained in the powder addition funnel was rinsed into the reaction mixture with toluene (25 mL). The reaction mixture was heated at reflux for 1 h. The reaction mixture was allowed to cool at room temperature and slowly poured into ice-water. The mixture was transferred to a separatory funnel with the aid of ethyl acetate. The layers were separated and the organic phase was washed with water (2 times) followed by saturated sodium chloride, dried over magnesium sulfate, filtered, and the filtrate was concentrated to give 1.5 g (66percent) of 6-hydroxy-2,3-dihydro-lH-inden-l-one as a pale tan solid. 1H NMR (400 MHz, DMSO-J6): δ 9.72 (s, IH), 7.36 (d, J = 8 Hz, IH), 7.07 (dd, J = 8, 3 Hz, IH), 6.90 (d, J = 3 Hz, IH), 2.94 (m, 2H), 2.58 (m, 2H). ES-LCMS m/z 149 (M + H)+. |
[ 22009-38-7 ]
7-Hydroxy-3,4-dihydronaphthalen-1(2H)-one
Similarity: 0.95
[ 69976-81-4 ]
1-(3-Hydroxy-2-methylphenyl)ethanone
Similarity: 0.95
[ 2525-01-1 ]
1-(3,4-Dihydroxyphenyl)pentan-1-one
Similarity: 0.95
[ 875-59-2 ]
1-(4-Hydroxy-2-methylphenyl)ethanone
Similarity: 0.95
[ 22009-38-7 ]
7-Hydroxy-3,4-dihydronaphthalen-1(2H)-one
Similarity: 0.95
[ 69976-81-4 ]
1-(3-Hydroxy-2-methylphenyl)ethanone
Similarity: 0.95
[ 2525-01-1 ]
1-(3,4-Dihydroxyphenyl)pentan-1-one
Similarity: 0.95
[ 875-59-2 ]
1-(4-Hydroxy-2-methylphenyl)ethanone
Similarity: 0.95