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. : | 3757-53-7 | MDL No. : | MFCD03011381 |
Formula : | C6H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UFYABCWJPZTWHA-UHFFFAOYSA-N |
M.W : | 125.13 | Pubchem ID : | 12909452 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 32.72 |
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) : | -6.37 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | 0.97 |
Log Po/w (WLOGP) : | 1.02 |
Log Po/w (MLOGP) : | 0.02 |
Log Po/w (SILICOS-IT) : | 1.22 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.57 |
Solubility : | 3.35 mg/ml ; 0.0268 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.67 |
Solubility : | 2.66 mg/ml ; 0.0212 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 5.92 mg/ml ; 0.0473 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
100% | With sodium hydroxide; ethanol; water In 1,4-dioxane for 3 h; Heating / reflux | A solution of S-methyl-lH-pyrrole^-carboxylic acid ethyl ester (400 mg, 2.61 mmol), prepared as described in Curran, T.; Keaney, M.; J.Org.Chem., 61 (25), 1996, 9068-9069, and sodium hydroxide (520 mg, 13 mmol) in dioxane/water/ethanol (10 EPO <DP n="59"/>mL/1 mL/2 mL) was refluxed for 3h. The solvent was removed and the crude was partitioned between water and DCM. IN HCl was added to adjust the pH to 1 and the phases were separated. The organic layer was dried over sodium sulphate and evaporated under vacuum to give a solid that was used for the next step without further purification.Yield: quantitative; LCMS (RT): 2.51 min (Method D); MS (ES+) gave m/z: 126.03 |
[ 6973-60-0 ]
1-Methyl-2-pyrrolecarboxylic acid
Similarity: 0.90
[ 90607-16-2 ]
5-Isopropyl-1H-pyrrole-2-carboxylic acid
Similarity: 0.83
[ 90724-57-5 ]
3-Methyl-1H-pyrrole-2-carboxylic acid
Similarity: 0.83
[ 19621-92-2 ]
6-Oxo-1,6-dihydropyridine-2-carboxylic acid
Similarity: 0.78
[ 6973-60-0 ]
1-Methyl-2-pyrrolecarboxylic acid
Similarity: 0.90
[ 67350-50-9 ]
5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde
Similarity: 0.90
[ 1197-13-3 ]
Methyl 5-formyl-1H-pyrrole-2-carboxylate
Similarity: 0.87
[ 1194-97-4 ]
Methyl 5-methyl-1H-pyrrole-2-carboxylate
Similarity: 0.87