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. : | 2732-18-5 | MDL No. : | MFCD00488354 |
Formula : | C9H6O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KIQQFVJHWNCGAU-UHFFFAOYSA-N |
M.W : | 178.14 | Pubchem ID : | 5324654 |
Synonyms : |
5,7-dihydroxychromen-2-one
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.53 |
TPSA : | 70.67 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.11 |
Log Po/w (XLOGP3) : | 1.2 |
Log Po/w (WLOGP) : | 1.2 |
Log Po/w (MLOGP) : | 0.45 |
Log Po/w (SILICOS-IT) : | 1.46 |
Consensus Log Po/w : | 1.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.27 |
Solubility : | 0.957 mg/ml ; 0.00537 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.28 |
Solubility : | 0.934 mg/ml ; 0.00524 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.46 |
Solubility : | 0.619 mg/ml ; 0.00348 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.64 |
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 |
---|---|---|
96% | at 80℃; for 0.0333333 h; Microwave irradiation | General procedure: An open reaction vessel containing a mixture of the phenol (1.0 mmol), propiolic acid (1.1 mmol), and Yb(OTf)3 hydrate (0.1 mmol) was put in the MW apparatus and irradiated at 200 W (80 °C) for 2 min. The reaction was monitored by TLC (eluent CH2Cl2 / MeOH 99:1). The crude solid obtained was diluted with Et2O and the resulting suspension filtered under vacuum to separate the catalyst, the precipitate washed several times with Et2O. The filtrate was washed twice with a 5percent NaHCO3 solution (10 mL) dried over MgSO4 and evaporated to dryness under vacuum yielding the desired product. |
1.08 g | for 12 h; Reflux | A solution of phloroglucinol (1.0 g, 7.93 mmol) in H2O(15.0 mL) was treated with propiolic acid (0.59 ml,9.52 mmol), and the mixture was stirred under reflux for12 h. Removal of the solvent from the reaction mixtureunder reduced pressure furnished a residue, which waspurified by normal-phase silica gel column chromatography[CHCl3–MeOH = 10:1] to give 5,7-dihydroxycoumarin(1a, 1.08 g).1a: White powder; IR (ATR): mmax 1219, 773 cm-1;EIMS: m/z 178 [M]+; HREIMS: m/z 178.0268 (Calcd forC9H6O4 [M]+: m/z 178.0266); 1H NMR (400 MHz,methanol-d4) δ 5.93 (d, J = 9.6), 6.11 (d, J = 2.4), 6.12 (d,J = 2.4), 7.96 (d, J = 9.6). |
[ 14003-96-4 ]
7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde
Similarity: 0.86
[ 6093-71-6 ]
Ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
Similarity: 0.85
[ 529-84-0 ]
6,7-Dihydroxy-4-methyl-2H-chromen-2-one
Similarity: 0.85
[ 6950-82-9 ]
2-(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetic acid
Similarity: 0.82
[ 50405-45-3 ]
4-Hydroxy-5,6-dimethyl-2H-pyran-2-one
Similarity: 0.92
[ 7734-80-7 ]
2-Oxo-2H-chromene-6-carboxylic acid
Similarity: 0.90
[ 7734-80-7 ]
2-Oxo-2H-chromene-6-carboxylic acid
Similarity: 0.90
[ 14003-96-4 ]
7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde
Similarity: 0.86