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CAS No. : | 1197-10-0 | MDL No. : | MFCD09032021 |
Formula : | C7H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWQMSUWYOLDNBU-UHFFFAOYSA-N |
M.W : | 153.14 | Pubchem ID : | 11789404 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 37.32 |
TPSA : | 70.42 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.33 cm/s |
Log Po/w (iLOGP) : | 0.55 |
Log Po/w (XLOGP3) : | -0.14 |
Log Po/w (WLOGP) : | 0.12 |
Log Po/w (MLOGP) : | -1.63 |
Log Po/w (SILICOS-IT) : | 0.56 |
Consensus Log Po/w : | -0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.97 |
Solubility : | 16.3 mg/ml ; 0.106 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.88 |
Solubility : | 20.0 mg/ml ; 0.13 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.21 |
Solubility : | 9.4 mg/ml ; 0.0614 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
89% | Stage #1: With sodium hydroxide In methanol; water at 20℃; for 1 h; Stage #2: With hydrogenchloride In methanol; water |
6-Hydroxymethyl-pyridine-2-carboxylic acid ethylester (200 mg, 1.1 mmol) (J. Amer. Chem. Soc, 1982, 104,2251-2257) was dissolved in methanol (1 ml). Thereafter, therein 2N NAOH aqueous solution (1 ml) was slowly added dropwise, and the reaction mixture was stirred at room temperature for 1 hour. The reaction mixture was acidified (pH=3) with 2N HC1. Solvent was concentrated under reduced pressure, then, dissolved in methanol and filtered. The filtrate was concentrated under reduced pressure to give 150 mg (yield: 89percent, white solid) of the target compound. 1H NMR (400MHZ, CD30D) : 55. 05 (s, 2H), 8.34 (d, J=8. OHZ, 1H), 8.47 (d, J=8. OHZ, 1H) 8.73 (d, J=8. OHz, 1H) |
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