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CAS No. : | 14002-33-6 | MDL No. : | MFCD00046013 |
Formula : | C6H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CXMYWOCYTPKBPP-UHFFFAOYSA-N |
M.W : | 133.19 | Pubchem ID : | 106986 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 36.08 |
TPSA : | 52.49 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) : | -7.72 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | -0.86 |
Log Po/w (WLOGP) : | -0.66 |
Log Po/w (MLOGP) : | -0.27 |
Log Po/w (SILICOS-IT) : | 0.1 |
Consensus Log Po/w : | -0.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.27 |
Solubility : | 249.0 mg/ml ; 1.87 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.24 |
Solubility : | 231.0 mg/ml ; 1.73 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.18 |
Solubility : | 8.86 mg/ml ; 0.0665 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
80% | Stage #1: for 24 h; Heating / reflux Stage #2: With potassium hydroxide In water |
Dipropanolamine (2) A mixture of 3-amino-1-propanol (45 mL, 0.59 mol), 1-chloro-3-hydroxypropane (25 mL, 0.30 mol) and water (130 mL) was refluxed over 24 hours. Potassium hydroxide was then added. After dissolution, the whole of the water was evaporated to leave viscous oil and large quantities of potassium chloride. These were filtered and washed with dried acetone. The organic phase was dried over magnesium sulfate, filtered and evaporated to leave dark brown oil. The desired dipropanolamine was obtained, by distillation of this oil, as a colorless or light yellow liquid (m=31.5 g; 0.24 mol, yield=80percent). 1H NMR δ (CDCl3): 1.73 (q, 4H, N-CH2-CH2-CH2-OH); 2.81 (t, 4H, N-CH2-CH2-CH2-OH); 3.20 (s, 3H, HN-CH2-CH2-CH2-OH), 3.75 (t, 4H, N-CH2-CH2-CH2-OH). |
12.5 g | for 24 h; Reflux | Step 1: Preparation of Intermediate 1: 3,3'-azanediylbis(propan-1-ol) A mixture of 3-amino-1-propanol (14.5 mL, 19.0 mmol), 1-chloro-3-hydroxy propane (8.00 mL, 95.6 mmol) and H2O (˜50 mL) was refluxed over 24 hours. Potassium hydroxide (5.40 g) was then added. After dissolution, the whole of the water was evaporated to leave viscous oil and large quantities of potassium chloride. These were filtered and washed with dry acetone and dichloromethane. The organic phase was dried over Na2SO4, filtered and evaporated to leave an oil. Purification by silica gel chromatography eluating with a DCM/MeOH gradient yielded 3,3'-azanediylbis(propan-1-ol) (12.5 g). |
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