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[ CAS No. 116-09-6 ] {[proInfo.proName]}

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Chemical Structure| 116-09-6
Chemical Structure| 116-09-6
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Product Details of [ 116-09-6 ]

CAS No. :116-09-6 MDL No. :MFCD00004669
Formula : C3H6O2 Boiling Point : -
Linear Structure Formula :CH3C(O)CH2OH InChI Key :XLSMFKSTNGKWQX-UHFFFAOYSA-N
M.W : 74.08 Pubchem ID :8299
Synonyms :

Calculated chemistry of [ 116-09-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 17.9
TPSA : 37.3 Ų

Pharmacokinetics

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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : -0.71
Log Po/w (WLOGP) : -0.43
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : -0.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.21
Solubility : 121.0 mg/ml ; 1.64 mol/l
Class : Highly soluble
Log S (Ali) : 0.4
Solubility : 187.0 mg/ml ; 2.53 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.09
Solubility : 90.7 mg/ml ; 1.22 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 116-09-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1224
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116-09-6 ]

* 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.

  • Upstream synthesis route of [ 116-09-6 ]
  • Downstream synthetic route of [ 116-09-6 ]

[ 116-09-6 ] Synthesis Path-Upstream   1~21

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Reference: [1] Catalysis Science and Technology, 2014, vol. 4, # 9, p. 3090 - 3098
  • 2
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  • [ 693-93-6 ]
Reference: [1] Patent: US4039554, 1977, A,
[2] Patent: US4039554, 1977, A,
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  • [ 693-93-6 ]
Reference: [1] Patent: US4039554, 1977, A,
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  • [ 693-93-6 ]
Reference: [1] Patent: US4039554, 1977, A,
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Reference: [1] Patent: US4039554, 1977, A,
[2] Patent: US4039554, 1977, A,
  • 6
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  • [ 693-93-6 ]
Reference: [1] Patent: US4039554, 1977, A,
[2] Patent: US4039554, 1977, A,
  • 7
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  • [ 1739-84-0 ]
  • [ 822-36-6 ]
Reference: [1] Patent: US2017/240515, 2017, A1, . Location in patent: Paragraph 0064-0067
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Reference: [1] Patent: US2017/240515, 2017, A1, . Location in patent: Paragraph 0064-0067
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YieldReaction ConditionsOperation in experiment
71.5%
Stage #1: With ammonia In water at 0 - 20℃; for 1 - 1.5 h;
Stage #2: With hydrogen In water at 85℃;
About 300 g of refined glycerol (Superol Brand, PG Chemicals, USA) and about 8.5 g of copper-chromite catalyst (CU-1886P, Engelhard, USA) were weighed out and transferred into a 500 mL reaction flask equipped with a mechanical stirrer, thermocouple, Dean Stark trap/condenser, and gas inlet. The glassware was assembled so that the volatile hydroxyacetone was removed from the reactor as it formed (i.e. N&2 gas sparging) and such that samples could be collected as a function of time for later analysis. The reaction components were heated to about 230° C. with constant stirring at about atmospheric pressure. Samples of the resulting hydroxyacetone product were analyzed on an Agilent 6890N Gas Chromatogram using a SPB-1701 30 m.x.25 mm I.D..x.0.25 μm film column (Supelco). Standards of propylene glycol and hydroxyacetone were used as reference standards. The samples were also analyzed for water content using a model V-200 AquaStar Karl Fisher (EMScience) auto-titrator (freshly calibrated against water). About 238.6 g of hydroxyacetone product was obtained, which contained about 65.9percent hydroxyacetone and about 21.7percent water. Separation was carried out using fractional distillation under vacuum to yield about 155 g of 90percent hydroxyacetone. About 43 g of the hydroxyacetone was charged to a flask and cooled to about 0° C. About 120 mL of 30percent aqueous ammonium hydroxide was added to the hydroxyacetone dropwise with stirring while the reaction temperature was maintained below about 10° C. The mixture was stirred for about 60-90 minutes and reaction progress was monitored by gas chromatography. The resulting adduct was charged to a 300 mL Parr reactor along with about 5 g of a nickel catalyst (Actimet M, Engelhard, USA). The reactor was flushed with hydrogen gas, pressurized to about 1100 psig and heated to about 85° C. Reaction progress was monitored at various time points by using an Agilent 6890N Gas Chromatogram using a SPB-1701 30m.x.25 mm I.D..x.0.25 cm film column (Supelco). Standards of propylene glycol, hydroxyacetone, and 2-amino-1-propanol were run for reference purposes. The reactor was cooled to ambient temperature and the nickel catalyst was separated via filtration to yield about 71.5percent of 2-amino-1-propanol; About 375 g of treated glycerol (96percent glycerol, PG Chemicals, USA) and about 11.25 g of copper-chromite catalyst (CU-1886P, Engelhard, USA) were weighed out and transferred into a 500 mL reaction flask equipped with a mechanical stirrer, thermocouple, Dean Stark trap/condenser, and gas inlet. The glassware was assembled so that the volatile hydroxyacetone was removed from the reactor as it formed (i.e. N&2 gas sparging). The reaction components were heated to about 230° C. with constant stirring at about atmospheric pressure. Samples of the resulting hydroxyacetone product were collected and analyzed as described in Example 1. About 274.9 g of the hydroxyacetone product (containing about 63.7percent hydroxyacetone) was obtained and separated by distillation. About 43 g of the resulting hydroxyacetone (having about 90percent purity) was charged to a flask at a temperature of about 10° C. About 120 mL of 30percent aqueous ammonium hydroxide was added dropwise with stirring while the reaction temperature is maintained at about 10° C. The mixture was stirred for about 60-90 minutes and reaction progress was monitored by gas chromatography. The resulting adduct was then charged to a 300 mL Parr reactor along with about 10 g of nickel catalyst (Actimet M, Engelhard, USA). The reactor was flushed with hydrogen gas, pressurized to about 1100 psig and heated to about 85° C. Reaction progress was monitored by gas chromatography as described in Example 1. The reactor was cooled to about ambient temperature and the nickel catalyst was separated from the amino alcohol product via filtration to yield about 84.6percent of 2-amino-1-propanol; About 88 g of crude glycerol (88.7percent glycerol, Twin Rivers Technologies, USA) was flashed over into a 500 mL reaction flask equipped with a mechanical stirrer, thermocouple, Dean Stark trap/condenser, and gas inlet. About 9 g of copper-chromite catalyst (CU-1886P, Engelhard, USA) was added to the reactor. The glassware was assembled so that the volatile hydroxyacetone was removed from the reactor as it formed (i.e. N2 gas sparging). Samples of the resulting hydroxyacetone product were collected and analyzed as described in Example 1. About 207.9 g of the hydroxyacetone product (containing about 49.8percent hydroxyacetone) was obtained. About 50 g of the hydroxyacetone product was then charged to a flask and about 61 mL of 30percent aqueous ammonium hydroxide was added dropwise with stirring at about room temperature. The mixture was stirred for about 90 minutes and reaction progress was monitored using gas chromatography. The resulting adduct was charged to a 300 mL Parr reactor along with about 6 g of a nickel catalyst (Actimet M, Engelhard, USA). The reactor was flushed with hydrogen gas, pressurized to about 1100 psig and heated to a temperature of about 85° C. Reaction progress was monitored by gas chromatography as described in Example 1. The reactor was cooled to ambient temperature and the nickel catalyst was separated from the resulting amino alcohol product via filtration to yield about 83.5percent of 2-amino-1-propanol.
33.4%
Stage #1: at 20℃; for 1 h;
Stage #2: at 85℃;
About 299 g of refined glycerol (Superol Brand, PG Chemicals, USA) and about 8.5g of copper-chromite catalyst (CU-1955P, Engelhard, USA) were weighed out and transferred into a 500 mL reaction flask. The flask was equipped with a mechanical stirrer, thermocouple, Dean Stark trap/condenser, and gas inlet. The glassware was assembled so that the volatile hydroxyacetone was removed from the reactor as it formed (i.e. N&2 gas sparging is used). Samples of the resulting hydroxyacetone product were collected and analyzed as described in Example 1. About 235 g of the hydroxyacetone product was obtained and was determined to contain about 59.4percent hydroxyacetone. The hydroxyacetone product was separated using fractional distillation under vacuum to yield about 150 g of 90percent hydroxyacetone, about 95 g of which was then charged to a flask. Ammonia gas (Mattheson Tri Gas, USA) was slowly bubbled through the hydroxyacetone for about 30 minutes while keeping the temperature at or below about 20° C., followed by stirring for an additional 30 minutes. Reaction progress was monitored by gas chromatography. The resulting adduct was charged to a 300 mL Parr reactor along with about 18 g of a nickel catalyst (Actimet M, Engelhard, USA). The reactor was flushed with hydrogen gas, pressurized to about 1100 psig and heated to a temperature of about 85° C. Reaction progress was monitored by gas chromatography as described in Example 1. The reactor was cooled to ambient temperature and the nickel catalyst was separated from the resulting amino alcohol product via filtration to yield about 33.4percent of 2-amino-1-propanol.
Reference: [1] Patent: US2007/287865, 2007, A1, . Location in patent: Page/Page column 11-12
[2] Patent: US2007/287865, 2007, A1, . Location in patent: Page/Page column 12
[3] Patent: US2007/287865, 2007, A1, . Location in patent: Page/Page column 12-13
[4] Patent: US2007/287865, 2007, A1, . Location in patent: Page/Page column 12
[5] Green Chemistry, 2017, vol. 19, # 4, p. 1134 - 1143
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Reference: [1] Patent: US2007/287865, 2007, A1, . Location in patent: Page/Page column 12
[2] Patent: US2007/287865, 2007, A1, . Location in patent: Page/Page column 13
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Reference: [1] Zhurnal Obshchei Khimii, 1950, vol. 20, p. 577,579;engl.Ausg.S.609,611
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Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 11, p. 3050 - 3054[2] Angew. Chem., 2017, vol. 129, # 11, p. 3096 - 3100,5
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Reference: [1] Zhurnal Obshchei Khimii, 1950, vol. 20, p. 577,579;engl.Ausg.S.609,611
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Reference: [1] Journal of Agricultural and Food Chemistry, 1996, vol. 44, # 1, p. 282 - 289
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Reference: [1] Green Chemistry, 2012, vol. 14, # 8, p. 2137 - 2140
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Reference: [1] Patent: US2011/137085, 2011, A1, . Location in patent: Page/Page column 9
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Reference: [1] Patent: US2011/137085, 2011, A1, . Location in patent: Page/Page column 9
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Reference: [1] Patent: US2011/137085, 2011, A1, . Location in patent: Page/Page column 9
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Reference: [1] Patent: US2011/137085, 2011, A1, . Location in patent: Page/Page column 9-10
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Reference: [1] Environmental Science and Technology, 1998, vol. 32, # 16, p. 2357 - 2370
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Reference: [1] Patent: US6339099, 2002, B1, . Location in patent: Page column 69-72
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