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. : | 46190-45-8 | MDL No. : | MFCD24447574 |
Formula : | C10H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KIDZPYBADRFBHD-UHFFFAOYSA-N |
M.W : | 180.20 | Pubchem ID : | 14078904 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.66 |
TPSA : | 46.53 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) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 2.09 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 1.01 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 1.91 |
Consensus Log Po/w : | 1.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 1.04 mg/ml ; 0.00578 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.556 mg/ml ; 0.00309 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.354 mg/ml ; 0.00196 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
100% | Stage #1: With sodium hydroxide In methanol; water at 20℃; for 48 h; Stage #2: With hydrogenchloride In water |
A solution of 13 (174 mg, 0.96 mmol) in methanol (3 mL) and water (1 mL) was added NaOH (58 mg, 1.43 mmol) at ambient temperature. The mixture was stirred for 2 days at ambient temperature,water (5 mL) was then added, and extracted with ether (3*20 mL). The aqueous layer was acidified with HCl (1:1) to pH = 1, the white solid was filtered out to afford 158 mg (100percent)of 14 which was used directly in the next step. 1H NMR(300 MHz, CDCl3) d 7.97 (d, J = 8.4 Hz, 2H), 7.27 (d, J = 8.4 Hz, 2H),3.83 (t, J = 6.3 Hz, 2H), 2.88 (t, J = 6.3 Hz, 2H). |
[ 153599-45-2 ]
Methyl 3-(2-hydroxyethyl)benzoate
Similarity: 1.00
[ 22744-12-3 ]
2-(4-(Methoxycarbonyl)phenyl)acetic acid
Similarity: 0.92
[ 153599-45-2 ]
Methyl 3-(2-hydroxyethyl)benzoate
Similarity: 1.00
[ 84851-56-9 ]
Methyl 4-(1-hydroxyethyl)benzoate
Similarity: 0.92
[ 87808-11-5 ]
Methyl 3-(1-Hydroxyethyl)benzoate
Similarity: 0.92
[ 108475-89-4 ]
Methyl 4-(hydroxy(phenyl)methyl)benzoate
Similarity: 0.89
[ 1956382-33-4 ]
Methyl 4-(7-hydroxyheptyl)benzoate
Similarity: 0.87
[ 153599-45-2 ]
Methyl 3-(2-hydroxyethyl)benzoate
Similarity: 1.00
[ 22744-12-3 ]
2-(4-(Methoxycarbonyl)phenyl)acetic acid
Similarity: 0.92