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[ CAS No. 115652-52-3 ] {[proInfo.proName]}

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Chemical Structure| 115652-52-3
Chemical Structure| 115652-52-3
Structure of 115652-52-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115652-52-3 ]

CAS No. :115652-52-3 MDL No. :MFCD09834330
Formula : C4H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ULEMJGCUGKDKTD-UHFFFAOYSA-N
M.W : 123.58 Pubchem ID :14146222
Synonyms :

Calculated chemistry of [ 115652-52-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.1
TPSA : 46.25 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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.23
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.4
Solubility : 49.7 mg/ml ; 0.402 mol/l
Class : Very soluble
Log S (Ali) : -0.28
Solubility : 64.3 mg/ml ; 0.52 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.07
Solubility : 106.0 mg/ml ; 0.859 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 115652-52-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115652-52-3 ]

* 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 [ 115652-52-3 ]
  • Downstream synthetic route of [ 115652-52-3 ]

[ 115652-52-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 107017-73-2 ]
  • [ 115652-52-3 ]
YieldReaction ConditionsOperation in experiment
0.5 g With hydrogenchloride In 1,4-dioxane at 20℃; for 15 h; 8.2
1-aminocyclopropanemethanol
1.04 g tert-butyl (1-hydroxymethylcyclopropyl)-carbamidate are placed in 5 ml dioxane. 2.5 ml of HCl in dioxane (4 mol/l) are added dropwise.
The reaction mixture is stirred for 15 h at ambient temperature.
The solvent is evaporated down by half and the precipitated solid is suction filtered.
0.5 g product are obtained as the hydrochloride. 1H NMR (400 MHz, DMSO): 5.27 (1H, t); 0.91 (2H, t); 0.71 (2H, t).
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 10, p. 2004 - 2008
[2] European Journal of Organic Chemistry, 2005, # 11, p. 2250 - 2258
[3] Patent: US2010/305102, 2010, A1, . Location in patent: Page/Page column 16
[4] Patent: US2011/21501, 2011, A1, . Location in patent: Page/Page column 59
[5] Patent: US2011/28441, 2011, A1, . Location in patent: Page/Page column 14
[6] Patent: US2011/46096, 2011, A1, . Location in patent: Page/Page column 23
[7] Patent: US2013/237527, 2013, A1, . Location in patent: Paragraph 0225; 0226
  • 2
  • [ 308266-11-7 ]
  • [ 115652-52-3 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 18, p. 3235 - 3245
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