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. : | 1912-43-2 | MDL No. : | MFCD00075006 |
Formula : | C11H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJNNHJVSQUUHHE-UHFFFAOYSA-N |
M.W : | 189.21 | Pubchem ID : | 589107 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 54.81 |
TPSA : | 53.09 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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 2.1 |
Log Po/w (MLOGP) : | 1.4 |
Log Po/w (SILICOS-IT) : | 2.69 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.56 |
Solubility : | 0.521 mg/ml ; 0.00275 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.425 mg/ml ; 0.00225 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.45 |
Solubility : | 0.067 mg/ml ; 0.000354 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
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 |
---|---|---|
78% | for 4 h; Reflux | General procedure: Compound 1 (10 mmol) was dissolved in acetic acid (30 mL), andlevulinic acid (15 mmol) was added to the stirred solution which wasthen refluxed for 4 h. After cooling to room temperature, the mixturewas poured into water (200 mL) and then the solution was treated with30percent sodium hydroxide to slight acidity (pH = 5–6). The precipitatedsolid was filtered off, recrystallised from ethanol and dried in vacuo togive compound 2.2-Methylindole-3-acetic acid (2a): Yellow solid, yield 78percent, m.p.200–203 °C (199–200 °C14); 1H NMR (500 MHz, CDCl3), δ 2.31 (3H,s, CH3), 3.65 (2H, s, CH2), 6.97 (1H, t, J = 7.5 Hz, ArH), 7.12 (1H, t,J = 7.5 Hz, ArH), 7.23 (1H, d, J = 6.0 Hz, ArH), 7.33 (1H, d, J =6.0 Hz,ArH), 10.83 (1H, s, COOH), 12.15 (1H, s, NH); IR (νmax cm−1): 1504,1518, 1565, 1624, 1769, 2935, 3001, 3535; HRMS m/z 190.0824(calcd 190.0823 for C11H11NO2 [M + H]+) |
[ 1912-47-6 ]
2-(5-Methyl-1H-indol-3-yl)acetic acid
Similarity: 0.98
[ 4662-03-7 ]
2-(2-Phenyl-1H-indol-3-yl)acetic acid
Similarity: 0.91
[ 2770-92-5 ]
2-(1H-Indol-3-yl)-2-methylpropanoic acid
Similarity: 0.89
[ 1912-47-6 ]
2-(5-Methyl-1H-indol-3-yl)acetic acid
Similarity: 0.98
[ 6505-45-9 ]
Sodium 2-(1H-indol-3-yl)acetate
Similarity: 0.96
[ 60096-23-3 ]
Potassium 4-(1H-indol-3-yl)butanoate
Similarity: 0.92