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CAS No. : | 1256785-40-6 | MDL No. : | MFCD18259038 |
Formula : | C7H7ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CMIKPJBQKHVWJH-UHFFFAOYSA-N |
M.W : | 186.60 | Pubchem ID : | 70700550 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.93 |
TPSA : | 65.21 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) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 1.54 |
Log Po/w (WLOGP) : | 1.11 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 1.13 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.21 |
Solubility : | 1.16 mg/ml ; 0.00624 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.52 |
Solubility : | 0.565 mg/ml ; 0.00303 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.36 |
Solubility : | 0.815 mg/ml ; 0.00437 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
100% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1 h; Inert atmosphere Stage #2: With water In tetrahydrofuran |
To a stirred suspension of LiAlH4 (1.0 g, 26.3 mmol) in dry THF (500 mL) at 0° C. under nitrogen was added dropwise a solution of 4-amino-6-chloro-nicotinic acid methyl ester (2.6 g, 13.9 mmol) (from Example 22 supra) in THF (100 mL). After the addition, the reaction mixture was stirred at this temperature for 1 hour. The reaction was quenched slowly with water (1.5 mL) and filtered. The organic solution was evaporated to give (4-amino-6-chloro-pyridin-3-yl)-methanol as a white solid which was used directly in the next step. (Yield 2.2 g, 100percent). LC-MS: [M+H]+ 159.0. |
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