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[ CAS No. 38870-89-2 ] {[proInfo.proName]}

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Chemical Structure| 38870-89-2
Chemical Structure| 38870-89-2
Structure of 38870-89-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38870-89-2 ]

CAS No. :38870-89-2 MDL No. :MFCD00000728
Formula : C3H5ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JJKWHOSQTYYFAE-UHFFFAOYSA-N
M.W : 108.52 Pubchem ID :96623
Synonyms :

Calculated chemistry of [ 38870-89-2 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.62
TPSA : 26.3 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 17.3 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (Ali) : -0.79
Solubility : 17.7 mg/ml ; 0.163 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 13.3 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 38870-89-2 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P240-P210-P233-P234-P243-P241-P242-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405 UN#:2920
Hazard Statements:H226-H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 38870-89-2 ]

* 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 [ 38870-89-2 ]
  • Downstream synthetic route of [ 38870-89-2 ]

[ 38870-89-2 ] Synthesis Path-Upstream   1~9

  • 1
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YieldReaction ConditionsOperation in experiment
90% With oxalyl dichloride In dichloromethane at 0 - 20℃; Step 1 : To a solution of compound 54a (2OmL, 0.26mol) in DCM (17OmL) at O0C, was added oxalyl chloride (3OmL, 0.34mol) drop-wise and a few drops of DMF. The mixture was stirred at room temperature overnight and evaporated. The residue was distilled to provide 54b (25.4g, 90percent).
90% With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; Example 54 Preparation of 5-[5-Fluoro-2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid [1-(2-methoxy-acetyl)-piperidin-4-yl]-amide Preparation of 1-(4-Amino-piperidin-1-yl)-2-methoxy-ethanone (54d): Step 1: To a solution of compound 54a (20 mL, 0.26 mol) in DCM (170 mL) at 0° C., was added oxalyl chloride (30 mL, 0.34 mol) drop-wise and a few drops of DMF. The mixture was stirred at room temperature overnight and evaporated. The residue was distilled to provide 54b (25.4 g, 90percent).
82% With thionyl chloride In dichloromethane at 0 - 20℃; for 2 h; General procedure: 2-Alkoxyacetic acid [5A-D: 5A (0.225 g, 2.5 mmol, 0.230 ml), 5B (0.237 g, 2.3 mmol, 0.245 ml), 5C (0.248 g, 2.1 mmol, 0,250 ml) or 5D (0.925 g, 7.0 mmol, 0.930 ml)] was dissolved in dichloromethane (10 mL) in a dry round-bottom flask at 0 °C. A solution of thionyl chloride (1.0 equiv.) in dichloromethane (10 mL) was added dropwise at 0 °C and the resulted mixture was stirred at 0 °C for 1 h and at RT for 1 h. After removal of solvent and other volatiles in vacuum to afford the corresponding 2-alkoxyacetyl chloride 9A-D as colorless oil.
100 %Spectr. With 1-chloro-1-(dimethylamino)-2-methyl-1-propene In chloroform-d1 at 20℃; Inert atmosphere General procedure: Reactions were performed under dry argon atmosphere under magnetic stirring. In procedure A, the alcohol was introduced through a syringe into a 0.5-1 M solution of the α-haloenamine (usually 1.1 equiv) in freshly dried chloroform or dichloromethane or the corresponding deuterated solvents. The reactions were quite exothermic. When performed on a preparative scale, the alcoholwas added at 0 °C, and then the mixture was left at room temperaturefor 0.5-3 h. In procedure B, the α-haloenamine was introduced into a solution of alcohol in the same solvents at 0 °C. It was shown that both procedures gave identical results. In few cases involving the preparation of unstable halides, the halogenation was effected at lower temperature (see Scheme 3) for up to 4 h. Yields were determined after removal of the solvent either by 1H NMR using an added standard (usually benzene or toluene) or by GLC. In some cases the halides were purified by distillation or flash chromatography. The isolated yields were always very close to those measured by NMR or GLC. Most of the halogenation products obtained in this study were known compounds: their spectroscopic properties have been shown to be identical to those reported in the literature and will therefore not been reported here.

Reference: [1] Patent: WO2008/33562, 2008, A2, . Location in patent: Page/Page column 74
[2] Patent: US2009/76005, 2009, A1, . Location in patent: Page/Page column 36
[3] Journal of Organic Chemistry, 2003, vol. 68, # 17, p. 6832 - 6835
[4] European Journal of Organic Chemistry, 2005, # 12, p. 2459 - 2467
[5] Tetrahedron, 2018, vol. 74, # 27, p. 3663 - 3670
[6] Synthesis, 1985, # 5, p. 490
[7] Organic and Biomolecular Chemistry, 2005, vol. 3, # 8, p. 1489 - 1494
[8] Synthesis, 2004, # 16, p. 2685 - 2691
[9] Bulletin de la Societe Chimique de France, 1932, vol. <4> 51, p. 838,842
[10] Chemische Berichte, 1937, vol. 70, p. 1042
[11] Tetrahedron, 1977, vol. 33, p. 595 - 598
[12] Journal of Organic Chemistry, 1961, vol. 26, p. 194 - 197
[13] Journal of the American Chemical Society, 1981, vol. 103, # 15, p. 4508 - 4515
[14] Synthetic Communications, 1988, vol. 18, # 12, p. 1411 - 1414
[15] Journal of the American Chemical Society, 1983, vol. 105, # 25, p. 7252 - 7255
[16] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 4, p. 856 - 857
[17] Organic Letters, 2003, vol. 5, # 4, p. 591 - 594
[18] European Journal of Organic Chemistry, 2007, # 32, p. 5416 - 5421
[19] Patent: EP423282, 1993, B1,
[20] Patent: WO2004/33440, 2004, A1, . Location in patent: Page 315-316
[21] Patent: WO2005/25498, 2005, A2, . Location in patent: Page/Page column 24
[22] Patent: US2006/19965, 2006, A1, . Location in patent: Page/Page column 23
[23] Journal of Molecular Structure, 2010, vol. 977, # 1-3, p. 106 - 116
[24] Chemistry - A European Journal, 2010, vol. 16, # 41, p. 12357 - 12362
[25] Tetrahedron Letters, 2011, vol. 52, # 16, p. 1909 - 1912
[26] Organic and Biomolecular Chemistry, 2012, vol. 10, # 8, p. 1598 - 1601
[27] Angewandte Chemie - International Edition, 2012, vol. 51, # 17, p. 4204 - 4208
[28] Angewandte Chemie - International Edition, 2013, vol. 52, # 51, p. 13549 - 13552[29] Angew. Chem., 2013, vol. 52, # 51, p. 13791 - 13795,5
[30] Synthesis (Germany), 2013, vol. 45, # 23, p. 3288 - 3294
[31] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 1905 - 1909
[32] Patent: WO2015/60657, 2015, A1, . Location in patent: Paragraph 113-116
[33] Tetrahedron, 2016, vol. 72, # 3, p. 420 - 430
[34] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11482 - 11492
[35] Patent: US2017/274362, 2017, A1, . Location in patent: Paragraph 0103
[36] Patent: CN107778191, 2018, A, . Location in patent: Paragraph 0055-0057
[37] Organic Letters, 2018, vol. 20, # 19, p. 6255 - 6259
[38] Patent: WO2005/25498, 2005, A2, . Location in patent: Page/Page column 24
  • 2
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  • [ 38870-89-2 ]
Reference: [1] Patent: US4551477, 1985, A,
  • 3
  • [ 383865-57-4 ]
  • [ 38870-89-2 ]
Reference: [1] Patent: US2002/45615, 2002, A1,
  • 4
  • [ 201230-82-2 ]
  • [ 107-30-2 ]
  • [ 38870-89-2 ]
Reference: [1] Tetrahedron, 1995, vol. 51, # 41, p. 11119 - 11124
  • 5
  • [ 98-88-4 ]
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  • [ 38870-89-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 500
  • 6
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  • [ 52888-49-0 ]
  • [ 57837-19-1 ]
Reference: [1] Patent: US4317916, 1982, A,
[2] Chem.Abstr., 1979, vol. 90, # 147008,
  • 7
  • [ 38870-89-2 ]
  • [ 13506-76-8 ]
  • [ 19500-95-9 ]
  • [ 434935-69-0 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 6, p. 1822 - 1830
  • 8
  • [ 38870-89-2 ]
  • [ 383432-38-0 ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide In 2-methyltetrahydrofuran; water for 1 h; To a stirring solution of [6- (3-amino-propenyl)-quinazolin-4-yl]- [3-methyl-4- (6-methyl- pyridin-3-yloxy)-phenyl]-amine bis hydrochloride (1.0 g, 2.12 MMOL) in 10.0 ml of 2-METHYLTETRAHYDROFURAN was added 10.0 ml of 1 N sodium hydroxide solution. Thereafter was added the methoxy ACETYLCHLORIDE (0.254 g, 2.34 MMOL). After 1 hour the reaction was deemed complete by HPLC. Reaction was washed with process water. Displaced the 2-METHYLTETRAHYDROFURAN with ethyl acetate. Off white solid was filtered off to give a 90-94percent yield. 1H NMR (300 MHZ, D2O) : No. 8.46 (s, 1H), 8.34 (s, 1H), 8.11 (s, 1H), 7.97 (d, J=7.2 Hz, 1 H), 7.70 (d, J=9.2 Hz, 1 H), 7.68 (s, 1H), 7.60 (d, J=6.4 Hz, 1 H), 7.27 (dd, 2H), 6.98 (d, J=8.0 Hz, 1H), 6.73 (d, J=16 Hz, 1H), 6.49 (dt, J=16 Hz, 1 H), 4.09 (d, J=4.8 Hz, 2H), 3.95 (s, 2H), 3.45 (s, 3H), 2.49 (s, 3H), 2.25 (s, 3H).
Reference: [1] Patent: WO2004/89934, 2004, A1, . Location in patent: Page 28
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  • [ 383432-38-0 ]
Reference: [1] Organic Process Research and Development, 2005, vol. 9, # 4, p. 440 - 450
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