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CAS No. : | 120747-85-5 | MDL No. : | MFCD09991890 |
Formula : | C5H7N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NUGGQZDIPXLGQW-UHFFFAOYSA-N |
M.W : | 125.13 | Pubchem ID : | 21615172 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 32.56 |
TPSA : | 72.03 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) : | -7.79 cm/s |
Log Po/w (iLOGP) : | 0.94 |
Log Po/w (XLOGP3) : | -1.03 |
Log Po/w (WLOGP) : | -0.59 |
Log Po/w (MLOGP) : | -1.16 |
Log Po/w (SILICOS-IT) : | 0.06 |
Consensus Log Po/w : | -0.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.39 |
Solubility : | 50.5 mg/ml ; 0.403 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.01 |
Solubility : | 127.0 mg/ml ; 1.01 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.08 |
Solubility : | 10.4 mg/ml ; 0.0832 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.29 |
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 |
---|---|---|
67% | With sodium tetrahydroborate In methanol at 0 - 20℃; for 3 h; | To a stirred solution of 2-aminopyrimidine-5-carbaldehyde (15, 500 mg, 4.06 mmol) in methanol (6 mL) was added sodium borohydride (200 mg, 5.28 mmol) in portions at 000. The resulting solution was slowly warmed to room temperature and was further stirred for 3 hours. After completion (monitored by TLC, 5percent MeOH in DCM, Rf 0.3), thereaction mixture was quenched by addition of saturated aqueous NH4CI solution and the resulting reaction mixture was concentrated under vacuo. The residue was directly loaded over a short column of silica gel (100-200 mesh) and eluted with gradient elution of 100percent DCM to 7.5percent MeOH in DCM. Concentration of fractions containing desired product afforded (2-aminopyrimidin-5-yl)methanol (16) as a light yellow solid. Yield: 340mg (67percent). 1H NMR (400 MHz, DMSO-d6) O 8.16 (5, 2H), 6.50 (brs, 2H), 4.99 (t, 1H),4.26 (d, 2H). GCMS [mlz]: 125.0 |
62% | With sodium tetrahydroborate In methanol at 0 - 20℃; for 4.33 h; | A solution of aldehyde (50 g, 0.41 mol) [see, for example, WO 0232893] in MeOH (300 mL) was cooled to 0° C. and carefully treated with NaBH4 (20 g, 0.53 mol in 6 batches) over 20 minutes. The reaction was then allowed to warm to 20° C. and was stirred for 4 hours. The mixture was again cooled to 0° C., carefully quenched with saturated aqueous NH4Cl, and concentrated. Flash chromatography (5-10percent 7N NH3-MeOH/CH2Cl2) provided the primary alcohol (31 g, 62percent) as a light yellow solid. |
62% | With sodium tetrahydroborate In methanol at 0 - 20℃; for 260 h; | A solution of aldehyde (50 g, 0.41 mol) [WO 0232893] in MeOH (300 mL) was cooled to 0 C and carefully treated with NaBH4 (20g, 0.53 mol in 6 batches) over 20 minutes. The reaction was then allowed to warm to 20 C and was stirred for 4 hours. The mixture was again cooled to 0 C, carefully quenched with saturated aqueous NH4CI, and concentrated. Flash chromatography (5- 10percent 7N NH3-MeOH/CH2CI2) provided the primary alcohol (31g, 62percent) as a light yellow solid |
62% | Stage #1: With sodium tetrahydroborate In methanol at 0℃; for 0.333333 h; Stage #2: at 20℃; for 4 h; |
Step 1: A solution of 68 (50 g, 0.41 mol) in CH30H (300 ml) was cooled to [0 °C] and carefully treated with NaBH4 (20g, 0.53 mol in 6 batches) over 20 min. The reaction was then allowed to warm to 20 [°C] and was stirred for 4 h. The mixture was again cooled to 0 [°C,] carefully quenched with saturated aqueous [NH4CI,] and concentrated. Flash chromatography (5-10percent 7N [NH3-CH3OH/CH2CI2)] provided 69 (31g, 62percent) as a light yellow solid. |
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