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[ CAS No. 4229-44-1 ] {[proInfo.proName]}

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Chemical Structure| 4229-44-1
Chemical Structure| 4229-44-1
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Product Details of [ 4229-44-1 ]

CAS No. :4229-44-1 MDL No. :MFCD00012597
Formula : CH6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :RGZRSLKIOCHTSI-UHFFFAOYSA-N
M.W : 83.52 Pubchem ID :77906
Synonyms :

Calculated chemistry of [ 4229-44-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 4
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 17.42
TPSA : 32.26 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.11
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : -0.34
Log Po/w (SILICOS-IT) : -0.71
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 31.2 mg/ml ; 0.374 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 37.9 mg/ml ; 0.454 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.48
Solubility : 251.0 mg/ml ; 3.01 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 4229-44-1 ]

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:

Application In Synthesis of [ 4229-44-1 ]

* 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 [ 4229-44-1 ]
  • Downstream synthetic route of [ 4229-44-1 ]

[ 4229-44-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 700-16-3 ]
  • [ 4229-44-1 ]
  • [ 1682-20-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1987, vol. 36, p. 247 - 272
  • 2
  • [ 7148-06-3 ]
  • [ 4229-44-1 ]
  • [ 1118-68-9 ]
  • [ 65753-93-7 ]
Reference: [1] Patent: US6153793, 2000, A,
[2] Patent: US6153793, 2000, A,
  • 3
  • [ 24424-99-5 ]
  • [ 4229-44-1 ]
  • [ 19689-97-5 ]
YieldReaction ConditionsOperation in experiment
70% With triethylamine In dichloromethane Example 4Synthesis of N-methylhydroxylamine-ContainingNOTA10107] An N-methylhydroxylamine-containing NOTAlinker was synthesized according to Scheme 4:
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 31, p. 11521 - 11524
[2] Organic Letters, 2005, vol. 7, # 25, p. 5729 - 5732
[3] Organic Letters, 2007, vol. 9, # 20, p. 4009 - 4012
[4] Chemical & Pharmaceutical Bulletin, 1982, vol. 30, # 4, p. 1221 - 1224
[5] Organic Letters, 2009, vol. 11, # 22, p. 5210 - 5213
[6] Organic Letters, 2017, vol. 19, # 6, p. 1314 - 1317
[7] European Journal of Organic Chemistry, 2017, vol. 2017, # 25, p. 3722 - 3728
[8] Patent: US2013/149242, 2013, A1, . Location in patent: Paragraph 0107
[9] Organic and Biomolecular Chemistry, 2017, vol. 15, # 7, p. 1686 - 1699
[10] Chemistry - A European Journal, 2015, vol. 21, # 52, p. 18944 - 18948
[11] Patent: WO2018/5881, 2018, A1, . Location in patent: Page/Page column 343
  • 4
  • [ 71872-03-2 ]
  • [ 4229-44-1 ]
  • [ 19689-97-5 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 1, p. 195 - 197
  • 5
  • [ 593-77-1 ]
  • [ 4229-44-1 ]
YieldReaction ConditionsOperation in experiment
333.4 g With hydrogenchloride In water at 25℃; Cooling with ice Example 2 To a 500 ml flask equipped with a magnetic stirrer, thermocouple, and ice water bath was charged 224.0 g of the crude N-methylhydroxylamine product of Example 1 . To this was slowly added 1 10.3 g aqueous HCI (-37percent, 10percent molar excess) while keeping the temperature below 25 °C, resulting in 333.4 g of N-methylhydroxylamine hydrochloride / methanol / water solution.
Reference: [1] Patent: WO2015/80936, 2015, A1, . Location in patent: Page/Page column 10
  • 6
  • [ 41106-02-9 ]
  • [ 4229-44-1 ]
  • [ 3717-25-7 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 18, p. 2445 - 2451
  • 7
  • [ 75-52-5 ]
  • [ 4229-44-1 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 2, p. 324 - 346
[2] Russian Journal of Inorganic Chemistry, 2013, vol. 58, # 12, p. 1446 - 1451[3] Zh. Neorg. Khim., 2013, vol. 58, # 12, p. 1589 - 1594,6
  • 8
  • [ 314768-38-2 ]
  • [ 2169-98-4 ]
  • [ 4229-44-1 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 18, p. 2445 - 2451
  • 9
  • [ 67036-74-2 ]
  • [ 14744-18-4 ]
  • [ 4229-44-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1711 - 1722[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, p. 1916 - 1929
[3] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1711 - 1722[4] Zhurnal Organicheskoi Khimii, 1981, vol. 17, p. 1916 - 1929
[5] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 1711 - 1722[6] Zhurnal Organicheskoi Khimii, 1981, vol. 17, p. 1916 - 1929
  • 10
  • [ 7647-01-0 ]
  • [ 7500-79-0 ]
  • [ 119-61-9 ]
  • [ 4229-44-1 ]
Reference: [1] Chemische Berichte, 1918, vol. 51, p. 934
[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1914, vol. <5> 23 II, p. 349
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