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CAS No. : | 32399-12-5 | MDL No. : | MFCD06254696 |
Formula : | C7H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYPMWCUNCNMNOM-UHFFFAOYSA-N |
M.W : | 138.17 | Pubchem ID : | 4738518 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.67 |
TPSA : | 45.15 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) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 0.84 |
Log Po/w (WLOGP) : | 0.27 |
Log Po/w (MLOGP) : | 0.01 |
Log Po/w (SILICOS-IT) : | 0.85 |
Consensus Log Po/w : | 0.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.54 |
Solubility : | 4.0 mg/ml ; 0.029 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 5.88 mg/ml ; 0.0426 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.26 |
Solubility : | 0.752 mg/ml ; 0.00545 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
88.1% | With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene at 20 - 60℃; | In a 250 ml three-necked flask, 5 g of 2-methylamino-3-pyridinecarboxylic acid and 20 ml of toluene were added and stirred at room temperature.White suspension.Then, a solution of 70percent red aluminum 20 g and 20 ml toluene is added dropwise.The control temperature does not exceed 60°C. During the reaction, the solid gradually dissolved and bubbles evolved. After the air bubbles stop,Gradually increase the temperature to reflux and dissolve until the reaction is complete. Then it was cooled to 0-5°C, and 10 g of water was added dropwise. Bubbles appeared and a solid was produced.Filtration, phase separation. The solid was washed again with 40 ml of toluene. Combine the organic phases and wash with saturated brine 20ml.Wash once. Dried over anhydrous sodium sulfate and spin-dryed to give 4.0 g of 2-methylamino-3-pyridinemethanol as a white solid in a yield of 88.1percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 3.5 h; | [00307] To a solution of t-butyl 2-(methylamino)nicotinate (45.0 g, 0.216 mol) in dry THF (500 mL) cooled in an ice-bath was added LiAlH4 (9.84 g, 0.259 mol) portionwise over a period of 30 min. After stiring for 1 h at 0° C., the mixture was warmed to room temperature and stirred for 2 h. After cooling in an ice-bath, the excess LiAlH4 was decomposed completely by the careful addition of H2O (10 mL) and 1N NaOH aqueous solution (10 mL). Na2SO4 (100 g) was added and the mixture was filtered through a pad of celite. The filtrate was evaporated under reduced pressure and the resulting residue was purified by column chromatography (400 g of silica gel, eluent: DCM/MeOH=20/1-10/1) to give the desire product which was further purified by recrystallization from DCM-hexane to give 3-hydroxymethyl-2-(N-methylamino)pyridine(m) (22.7 g, 76percent); 1H NMR (CDCl3): δ 2.30 (brs, 1H), 3.01 (d, J=4.6 Hz, 3H), 4.58 (s, 2H), 5.40 (brs, 1H), 6.50 (dd, J=5.1 and 7.3 Hz, 1H), 7.21 (dd, J=1.7 and 7.3 Hz, 1H), 8.08 (dd, J=1.7 and 5.1 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With manganese(IV) oxide In chloroform at 60℃; | (2) Production of 2-(methylamino)nicotinaldehyde 9.10 g (66.0 mmol) of (2-(methylamino)-3-pyridinyl)methanol was dissolved in chloroform (70 mL), and 17.4 g (200 mmol) of manganese dioxide was added thereto. The mixture was stirred overnight at 60° C. The reaction mixture was filtered, and the filtrate was concentrated. Thus, 8.66 g (yield: 96percent) of the title compound was obtained as an orange-colored solid. 1H-NMR data (CDCl3/TMS δ (ppm)): 3.10 (3H, d), 6.62-6.66 (1H, m), 7.74 (1H, d), 8.36 (1H, d), 9.80 (1H, s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72.9% | Stage #1: With diisopropylamine In dichloromethane at -13℃; for 2 h; Stage #2: With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In dichloromethane at -7℃; for 2.16667 h; |
h) Preparation of [N-methyl-N-3-((tert-butoxycarbonylmethylamino)acetoxymethyl)pyridin-2-yl]carbamic acid 1-chloro-ethyl ester; [00317] 2-(N-methylamino)-3-hydroxymethylpyridine (22 g,0.159 mol) and diisopropylamine (36.1 mL, 0.207 mol, 1.3 eq.) were dissolved in dichloromethane(1L) and cooled in ethanol-ice bath(ca-13° C.). 1-Chloroethyl chloroformate(17.5 mL, 0.161 mol, 1.01 eq.) was added dropwise over a period of 1 h and the mixture was stirred for 1 h.Boc-sarcosine(39.2 g, 0.207 mol, 1.3 eq.) was added to the stirring mixture and WSC(39.7 g, 0.207 mol. 1.3 eq.) was added portionwise over a period of 10 min. To the mixture was added DMAP(5.8 g, 0.047 mol, 0.3 eq.) and the mixture was stirred for 2 h at -7° C. The reaction mixture was concentrated at 25° C. and the residue was dissolved in diethylether(1L). The solution was transferred to the separate funnel and washed with 0.1N-HCl(500 mL.x.3), water (500 mL), NaHCO3 aq.(500 mL) and brine(500 mL.x.2) successively, dried over MgSO4 and concentrated under reduced pressure. The obtained residue(48.2 g, ca 72.9percent yield) was used for the next step without purification. 1H-NMR (270 MHz,CDCl3): δ 1.42 (9H, d, J=24.1), 1.57 (1.5H, br.s), 1.88 (1.5H, br.s), 2.94 (3H, s), 3.37 (3H, s), 4.00 (2H, d, J=21.1), 5.18 (2H, d, J=13.5), 6.58 (1H, q, J=5.45, 11.0), 7.30 (1H, s), 7.82 (1H, d, J=6.9), 8.47 (1H, s); FAB-MS: m/z 416 (M+H)+. |
64% | Stage #1: With N-ethyl-N,N-diisopropylamine In dichloromethane at -13℃; for 1 h; Stage #2: With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at -7℃; for 2 h; |
2-(N-methylamino)-3-hydroxymethylpyridine (2.2 g, 16 mmol) and diisopropylamine (3.6 mL, 20.7 mmol) in 50 mL of methylene chloride, cooled to -13 ° C, and 10 mL of 1.75 mL (16.1 mmol) 1-chloroethyl chloroformate in dichloromethane solution was added and the reaction mixture was stirred for 1 h. To the stirred mixture was added 3. 9 g (20.7 mmol) of Boc-sarcosine,Then, 3. 9 g (20.7 mmol) of EDCI and 0. 58 g (4.7 mmol) of DMAP were added slowly and the mixture was stirred at -7 ° C for 2 h. The reaction was concentrated at 25 ° C. The residue was dissolved in 50 mL of ether and washed with 0.1 N HC1 (50 mL * 3), water (50 mL), and aqueous sodium hydrogencarbonate solution (50 mL) and brine (50 mL * 2), dried over anhydrous sodium sulfate and concentrated under reduced pressure to give an oily solid 4. 6 g, yield 64percent. The purity was 48.90percent by HPLC. |
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