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[ CAS No. 5041-09-8 ] {[proInfo.proName]}

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Chemical Structure| 5041-09-8
Chemical Structure| 5041-09-8
Structure of 5041-09-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5041-09-8 ]

CAS No. :5041-09-8 MDL No. :MFCD00060199
Formula : C4H12ClN Boiling Point : -
Linear Structure Formula :- InChI Key :BSMNBEHEFWDHJD-UHFFFAOYSA-N
M.W : 109.60 Pubchem ID :12206183
Synonyms :

Calculated chemistry of [ 5041-09-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.01
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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 4.19 mg/ml ; 0.0382 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 2.26 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.61
Solubility : 26.8 mg/ml ; 0.244 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5041-09-8 ]

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

Application In Synthesis of [ 5041-09-8 ]

* 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 [ 5041-09-8 ]
  • Downstream synthetic route of [ 5041-09-8 ]

[ 5041-09-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 96-26-4 ]
  • [ 5041-09-8 ]
  • [ 226930-88-7 ]
  • [ 38993-84-9 ]
Reference: [1] Patent: US6268363, 2001, B1,
  • 2
  • [ 72-18-4 ]
  • [ 5041-09-8 ]
YieldReaction ConditionsOperation in experiment
79%
Stage #1: With (R)-Carvone In propan-1-ol at 20 - 190℃; for 0.0833333 h; Sealed tube; Microwave irradiation
Stage #2: With hydrogenchloride In propan-1-ol; water at 190℃; for 0.0833333 h; Microwave irradiation
General procedure: General “One-Pot” Procedure for the Decarboxylation of Amino Acids [0045] A magnetic stir bar, 3 mL of n-PrOH, 10 mmol of R-Carvone, and 5 mmol of amino acid were charged to a pressure vessel. The vessel was heated from room temperature to 190° C. over 5 min with stirring. If necessary the reaction vessel was maintained at 190° C. for additional time until the slurry became clear. The vessel was allowed to cool to below the solvent boiling point, carefully vented to release evolved CO2, and 10 mL of 2M HCl was added. The vessel was heated to 190° C. over 5 min with stirring and allowed to cool. The aqueous reaction mixture was washed three times with 25 mL of ether and water solvent distilled off from the hydrochloride salt. The hydrochloride salt was transferred to a vacuum oven and dried overnight at 150° C. and 10 Torr. The hydrochloride salt was then weighed and analyzed via IR and NMR.; 2-methylpropan-1-amine hydrochloride, δH 0.83 6H d J=4, 1.79 1H m J=8, 2.69 2H d J=8; δC 18.8, 26.2, 46.3
Reference: [1] Patent: US2014/275569, 2014, A1, . Location in patent: Page/Page column 0045; 0048; 0066; 0067
  • 3
  • [ 78-82-0 ]
  • [ 5041-09-8 ]
Reference: [1] ChemistryOpen, 2017, vol. 6, # 2, p. 211 - 215
  • 4
  • [ 102095-55-6 ]
  • [ 5041-09-8 ]
Reference: [1] Liebigs Annalen der Chemie, 1986, # 2, p. 402 - 405
  • 5
  • [ 3416-17-9 ]
  • [ 5041-09-8 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 8, p. 1357 - 1360
  • 6
  • [ 51411-27-9 ]
  • [ 5041-09-8 ]
Reference: [1] Organic Letters, 1999, vol. 1, # 9, p. 1395 - 1397
  • 7
  • [ 3332-10-3 ]
  • [ 5041-09-8 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 19, p. 3373 - 3379
  • 8
  • [ 74420-88-5 ]
  • [ 5041-09-8 ]
  • [ 544-63-8 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1981, vol. 29, # 6, p. 1791 - 1793
  • 9
  • [ 541-46-8 ]
  • [ 5041-09-8 ]
Reference: [1] Synthesis, 1983, # 7, p. 538
  • 10
  • [ 7647-01-0 ]
  • [ 76361-77-8 ]
  • [ 5041-09-8 ]
Reference: [1] Journal of Organic Chemistry, 1945, vol. 10, p. 236,241
  • 11
  • [ 7647-01-0 ]
  • [ 52548-05-7 ]
  • [ 5041-09-8 ]
  • [ 7782-50-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1892, vol. <3>7, p. 548[2] Annales de Chimie (Cachan, France), 1894, vol. <7>3, p. 355
  • 12
  • [ 7647-01-0 ]
  • [ 60-29-7 ]
  • [ 52548-06-8 ]
  • [ 5041-09-8 ]
  • [ 7782-50-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1892, vol. <3>7, p. 548[2] Annales de Chimie (Cachan, France), 1894, vol. <7>3, p. 355
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