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[ CAS No. 88887-87-0 ] {[proInfo.proName]}

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Chemical Structure| 88887-87-0
Chemical Structure| 88887-87-0
Structure of 88887-87-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88887-87-0 ]

CAS No. :88887-87-0 MDL No. :MFCD11109576
Formula : C4H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :GHILZUOTUJGCDH-UHFFFAOYSA-N
M.W : 107.58 Pubchem ID :12953687
Synonyms :

Calculated chemistry of [ 88887-87-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.94
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.03
Solubility : 10.0 mg/ml ; 0.0933 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 11.8 mg/ml ; 0.11 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.58
Solubility : 28.0 mg/ml ; 0.26 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 88887-87-0 ]

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 [ 88887-87-0 ]

* 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 [ 88887-87-0 ]
  • Downstream synthetic route of [ 88887-87-0 ]

[ 88887-87-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 251661-01-5 ]
  • [ 88887-87-0 ]
YieldReaction ConditionsOperation in experiment
92% With hydrogenchloride In 1,4-dioxane at 20℃; (2) To a solution of the compound obtained in the above step (1) (4.66 g) in 1,4-dioxane (10 mL) was added a solution of 4N hydrochloric acid in dioxane (10 mL) , and the mixture was stirred at room temperature overnight. To the reaction mixture was added diisopropylether, and the precipitated crystals were collected by filtration to give 1-methylcyclopropylamine hydrochloride (2.69 g, yield: 92percent) as a colorless solid. MS (APCI) m/z; 72 [M+H] +
50% With hydrogenchloride In 1,4-dioxane at 20℃; for 1 h; Step B: Preparation of l-methylcyclopropanamine hydrochloride.; A solution of l-methylcyclopropylcarbamate (250 mg, 1.46 mmol) in HCl (4N dioxane, 3.65 rnL, 14.6 mmol) was stirred at ambient temperature for 1 hour. It was then concentrated, triturated with ether, and filtered, giving the product as white solid (78 mg, 50percent).
Reference: [1] Patent: WO2008/4698, 2008, A2, . Location in patent: Page/Page column 129
[2] Patent: WO2011/6074, 2011, A1, . Location in patent: Page/Page column 127
[3] Patent: WO2006/67444, 2006, A1, . Location in patent: Page/Page column 84-85
[4] Patent: WO2005/42502, 2005, A1, . Location in patent: Page/Page column 81-82
  • 2
  • [ 6914-76-7 ]
  • [ 88887-87-0 ]
YieldReaction ConditionsOperation in experiment
51%
Stage #1: With diphenyl phosphoryl azide; triethylamine In <i>tert</i>-butyl alcohol at 75℃;
Stage #2: With hydrogenchloride In 1,4-dioxane; water at 20℃; for 2 h;
1-Methylcyclopropane carboxylic acid (73.3 g, 0.73 mol), diphenyiphosphorylazde (221.7 g, 0.81 mol) and triethylamine (148.1 g, 1.46 mol) were stirred in tert-butanol(330 mL) and heated at 75 00 overnight. The reaction mixture was cooled to room temperature, poured into a mixture of ethyl acetate (750 mL) and water (1500 mL)stirred for 15 mm. The resulting precipitate was removed by filtration and the phases separated. The aqueous layer was extracted with ethyl acetate (2 x 750 mL) andcombined organic extracts were washed with water (750 mL), dried (MgSO4)concentrated to give a pale brown solid (88 g). The solid was suspended in 1 ,4-dioxane (295 mL) and 4 M hydrochloric acid (366 mL) was added. The reaction mixture was stirredroom temperature for 2 h. Diethyl ether was added and the mixture chilled in a methanol/ice bath for 15 mm. The precipitate was collected by filtration, washing with diethyl ether (2220 mL) before drying the filter cake for 10 mm to give 1-methylcyclopropanamine hydrochloride as a shiny white solid (40.5 g, 0.38 mol, 51percent).1H NMR (0D013): O 1.32 (5, 3H), 0.75-0.68 (m, 2H), 0.60-0.51 (m, 2H)
Reference: [1] Patent: WO2016/92326, 2016, A1, . Location in patent: Paragraph 00186; 00187
[2] Chemische Berichte, 1986, vol. 119, # 12, p. 3672 - 3693
  • 3
  • [ 119111-67-0 ]
  • [ 88887-87-0 ]
Reference: [1] Patent: WO2008/85316, 2008, A1, . Location in patent: Page/Page column 120
  • 4
  • [ 74-96-4 ]
  • [ 75-05-8 ]
  • [ 88887-87-0 ]
Reference: [1] Patent: WO2015/96651, 2015, A1, . Location in patent: Page/Page column 45; 46
  • 5
  • [ 67-64-1 ]
  • [ 88887-87-0 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 35, p. 11693 - 11712
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