Home Cart 0 Sign in  
X

[ CAS No. 50995-95-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 50995-95-4
Chemical Structure| 50995-95-4
Chemical Structure| 50995-95-4
Structure of 50995-95-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 50995-95-4 ]

Related Doc. of [ 50995-95-4 ]

Alternatived Products of [ 50995-95-4 ]

Product Details of [ 50995-95-4 ]

CAS No. :50995-95-4 MDL No. :MFCD00059158
Formula : C6H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MKBBSFGKFMQPPC-UHFFFAOYSA-N
M.W : 110.16 Pubchem ID :162617
Synonyms :

Calculated chemistry of [ 50995-95-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.17
TPSA : 28.68 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.64
Solubility : 2.52 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 3.9 mg/ml ; 0.0354 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.471 mg/ml ; 0.00428 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 50995-95-4 ]

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 [ 50995-95-4 ]

* 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 [ 50995-95-4 ]
  • Downstream synthetic route of [ 50995-95-4 ]

[ 50995-95-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 131543-46-9 ]
  • [ 123-72-8 ]
  • [ 50995-95-4 ]
YieldReaction ConditionsOperation in experiment
65% With ammonium bicarbonate In water at 20℃; Preparation of 2-propylimidazole. To a suspension OfNH4HCO3 (16.45 g, 208.1 mmol) in H2O (10 mL) was added butyraldehyde (9.2 mL, 7.52 g, 104 mmol) and glyoxalZH2O (40percent wZw, 11.9 mL, 15.09 g, 104.0 mmol). The mixture was stirred at ambient temperature EPO <DP n="49"/>overnight, and volatiles were evaporated. The residue was extracted with THF. The extracts were combined, and volatiles were evaporated to give the crude material (11 g, 96percent), which was chromatographed (CH2Cl2 --> MeOH/CH2Cl2, 1 :60 --> 1:30) to give 2-propylimidazole (7.45 g, 65percent): 1H NMR (500 MHz, CDCl3) δ 11.50 (s, IH), 6.96 (s, 2H), 2.72 (t, J= 7.4 Hz, 2H), 1.77 (sext, J= 7.4 Hz, 2H), 0.98 (t, J= 7.4 Hz, 3H); 13C NMR (125 MHz, CDCl3) δ 149.1, 121.4, 30.7, 22.3, 14.0.
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 11, p. 4216 - 4221
[2] Patent: WO2006/138396, 2006, A2, . Location in patent: Page/Page column 47-48
[3] Archiv der Pharmazie, 1988, vol. 321, # 4, p. 193 - 197
[4] Monatshefte fuer Chemie, 1888, vol. 9, p. 609
[5] European Journal of Organic Chemistry, 2013, # 6, p. 1068 - 1079
  • 2
  • [ 15450-05-2 ]
  • [ 50995-95-4 ]
Reference: [1] ACS Catalysis, 2013, vol. 3, # 5, p. 812 - 816
[2] Heterocycles, 1995, vol. 40, # 2, p. 841 - 850
  • 3
  • [ 107-08-4 ]
  • [ 50995-95-4 ]
YieldReaction ConditionsOperation in experiment
95% With n-butyllithium In tetrahydrofuran; hexane A.
2-Propyl-1H-imidazole
To the title A compound of Example 2 (16.3 g, 103 mmol, 1 eq.) in dry tetrahydrofuran (259 mL, 0.4M) at -40° C. was added via syringe n-butyl lithium (2.5M in hexane, 41.5 mL, 103 mmol, 1 eq.) such that the temperature did not rise above -35° C.
The mixture was stirred at -40° C. for 15 minutes. n-Propyl iodide (21.15 g, 124 mmol, 1.2 eq.) was added over five minutes at -40° C.
Then the mixture was warmed to room temperature overnight, and ether (260 mL) was added.
The mixture was extracted with 0.1N hydrochloric acid (4*260 mL).
The acid extracts were neutralized with solid sodium bicarbonate, concentrated and extracted with methylene chloride.
The organic extracts were dried (magnesium sulfate) and concentrated to give the title A compound (10.9 g, 95percent).
Reference: [1] Patent: US5208235, 1993, A,
  • 4
  • [ 13171-63-6 ]
  • [ 123-72-8 ]
  • [ 50995-95-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 585, p. 68,79
  • 5
  • [ 107-15-3 ]
  • [ 107-92-6 ]
  • [ 50995-95-4 ]
Reference: [1] Patent: US2847417, 1956, ,
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 50995-95-4 ]

Imidazoles

Chemical Structure| 1072-62-4

[ 1072-62-4 ]

2-Ethyl-1H-imidazole

Similarity: 0.92

Chemical Structure| 89532-38-7

[ 89532-38-7 ]

2-Cyclopropyl-1H-imidazole

Similarity: 0.90

Chemical Structure| 17286-47-4

[ 17286-47-4 ]

2-(1H-Imidazol-2-yl)ethanamine dihydrochloride

Similarity: 0.85

Chemical Structure| 36947-68-9

[ 36947-68-9 ]

2-Isopropyl-1H-imidazole

Similarity: 0.85

Chemical Structure| 36947-69-0

[ 36947-69-0 ]

2-(tert-Butyl)-1H-imidazole

Similarity: 0.83