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. : | 182922-18-5 | MDL No. : | MFCD27920914 |
Formula : | C16H21ClO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YZNWEIUTUQFLLH-UHFFFAOYSA-N |
M.W : | 328.79 | Pubchem ID : | 12010675 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 84.43 |
TPSA : | 72.83 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) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 3.01 |
Log Po/w (XLOGP3) : | 3.26 |
Log Po/w (WLOGP) : | 3.5 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 3.92 |
Consensus Log Po/w : | 3.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.15 mg/ml ; 0.000455 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.46 |
Solubility : | 0.0113 mg/ml ; 0.0000344 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.03 |
Solubility : | 0.00308 mg/ml ; 0.00000935 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
87.3% | With dmap; dicyclohexyl-carbodiimide In dichloromethane for 16h; | 1.1 To a stirred solution of 4-bromo-2-fluorophenol (10 g, 52.4 mmol), HHBA-3-chloropropionate (17.21 g, 52.4 mmol) and 4-dimethyaminopyridine (0.2 g, 1.6 mmol) in dry dichloromethane (100 ml) is added 1M N,N-dicyclohexylcarbodiimide in dichloromethane (55 ml, 55 mmol). The mixture is stirred for 16 hours and then concentrated under reduced pressure. dichloromethane (10 ml) is added and the mixture applied to a column of silica eluting with dichloromethane. Appropriate fractions are combined and concentrated to give an oil that was crystallised from petroleum ether 40/60 (22.96 g, 87.3%). |
[ 82200-53-1 ]
4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate
Similarity: 0.88
[ 30131-16-9 ]
4-(4-Phenylbutoxy)benzoic acid
Similarity: 0.84
[ 20526-97-0 ]
3-(4-Chlorobenzylidene)isobenzofuran-1(3H)-one
Similarity: 0.75
[ 54589-54-7 ]
Ethyl 3-(chloromethyl)benzoate
Similarity: 0.73
[ 104253-44-3 ]
Methyl 2-chloro-4-hydroxybenzoate
Similarity: 0.73
[ 3438-16-2 ]
5-Chloro-2-methoxybenzoic acid
Similarity: 0.70
[ 1125632-11-2 ]
Methyl 2-chloro-3-hydroxybenzoate
Similarity: 0.70
[ 82200-53-1 ]
4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate
Similarity: 0.88
[ 30131-16-9 ]
4-(4-Phenylbutoxy)benzoic acid
Similarity: 0.84
[ 28281-76-7 ]
5-Methoxyisobenzofuran-1,3-dione
Similarity: 0.83
[ 82200-53-1 ]
4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate
Similarity: 0.88
[ 83751-12-6 ]
Ethyl 2,3-dihydrobenzofuran-5-carboxylate
Similarity: 0.86
[ 30131-16-9 ]
4-(4-Phenylbutoxy)benzoic acid
Similarity: 0.84