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CAS No. : | 1190312-64-1 | MDL No. : | MFCD12963059 |
Formula : | C9H7BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LDGVRYPZAQTQPW-UHFFFAOYSA-N |
M.W : | 255.07 | Pubchem ID : | 53412551 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.07 |
TPSA : | 54.98 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) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 1.61 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 1.21 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.78 |
Solubility : | 0.424 mg/ml ; 0.00166 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.38 |
Solubility : | 1.07 mg/ml ; 0.0042 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.84 |
Solubility : | 0.0365 mg/ml ; 0.000143 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 hydrogenchloride; In 1,4-dioxane; at 90.0℃; | Step 2. 3-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid hydrochloride To a solution of <strong>[1190312-64-1]methyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate</strong> (2.90 g, 11.4 mmol) in 1,4-dioxane (30 mL) was added 6 N aqueous hydrochloric acid (18.9 mL, 114 mmol). The reaction was heated to 90 C. and stirred overnight. The reaction was cooled to room temperature and concentrated to dryness to afford the title compound (2.76 g, quantitative). 1H NMR (400 MHz, DMSO-d6, delta): 12.31 (br. s., 1H), 8.91 (d, J=1.8 Hz, 1 H), 8.37 (s, 1H), 8.14 (d, J=1.6 Hz, 1H). |
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