Home Cart 0 Sign in  

[ CAS No. 2675-94-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2675-94-7
Chemical Structure| 2675-94-7
Structure of 2675-94-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2675-94-7 ]

Related Doc. of [ 2675-94-7 ]

Alternatived Products of [ 2675-94-7 ]

Product Details of [ 2675-94-7 ]

CAS No. :2675-94-7 MDL No. :MFCD00078408
Formula : C7H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :OVHHHVAVHBHXAK-UHFFFAOYSA-N
M.W : 127.18 Pubchem ID :17583
Synonyms :

Calculated chemistry of [ 2675-94-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.38
TPSA : 20.31 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 12.0 mg/ml ; 0.0942 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 10.9 mg/ml ; 0.0856 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 8.9 mg/ml ; 0.07 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 2675-94-7 ]

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

Application In Synthesis of [ 2675-94-7 ]

* 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.

  • Downstream synthetic route of [ 2675-94-7 ]

[ 2675-94-7 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 7446-81-3 ]
  • [ 109-89-7 ]
  • [ 2675-94-7 ]
  • 2
  • [ 2675-94-7 ]
  • [ 2956-58-3 ]
  • [ 255375-05-4 ]
  • poly(N,N-diethylacrylamide) [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% 22 Preparation 22 Preparation 22 N-Propylacrylamide The title compound was prepared as for Preparation 20 substituting the N,N-diethylamine with propylamine (2.6 mL, 31.1 mmol) to give the product as a clear oil (1.3 g, 83%). NMR (CDCl3): 0.9 (t, 3H), 1.55 (m, 2H), 3.3 (m, 2H), 5.6 (d, 1H), 6.1 (m, 1H), 6.3 (d, 1H).
83% 22 Preparation 22 Preparation 22 N-Propylacrylamide The title compound was prepared as for Preparation 20 substituting theN,N-diethylamine with propylamine (2.6 mL, 31.1 mmol) to give the product as a clear oil (1.3 g, 83%). NMR (CDCl3): 0.9 (t, 3H), 1.55 (m, 2H), 3.3 (m, 2H), 5.6 (d, 1H), 6.1 (m, 1H), 6.3 (d, 1H).
  • 4
  • [ 100-46-9 ]
  • [ 2675-94-7 ]
  • [ 13304-62-6 ]
YieldReaction ConditionsOperation in experiment
98% Preparation 21 N-Benzylacrylamide The title compound was prepared as for Preparation 20 substituting N,N-diethylamine with benzylamine (3.4 mL, 31.1 mmol) to give the product as a clear oil (2.2 g, 98%). NMR (CDCl3): 4.5 (d, 2H), 5.5 (d, 1H), 5.9 (br, 1H), 6.1 (m, 1H), 6.35 (d, 1H), 7.2-7.4 (m, 5H). MS (thermospray): M/Z (MNa+) 184.3; C10H11NO+Na requires 184.1.
98% Preparation 21 N-Benzylacrylamide The title compound was prepared as for Preparation 20 substitutingN,N-diethylamine with benzylamine (3.4 mL, 31.1 mmol) to give the product as a clear oil (2.2 g, 98%). NMR (CDCl3): 4.5 (d, 2H), 5.5 (d, 1H), 5.9 (br, 1H), 6.1 (m, 1H), 6.35 (d, 1H), 7.2-7.4 (m, 5H). MS (thermospray): M/Z (MNa+) 184.3; C10H11NO + Na requires 184.1.
  • 5
  • [ 179099-99-1 ]
  • [ 6976-91-6 ]
  • [ 2675-94-7 ]
  • 5-(3-Hydroxy-3-methyl-1-butyl)-3-{N-[2-(N,N-dimethylcarbamoyl)-1-propyl]-2(R)-pyrrolidinylmethyl}-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
In pyridine 72 5-(3-Hydroxy-3-methyl-1-butyl)-3-{N-[2-(N,N-dimethylcarbamoyl)-1-propyl]-2(R)-pyrrolidinylmethyl}-1H-indole EXAMPLE 72 5-(3-Hydroxy-3-methyl-1-butyl)-3-{N-[2-(N,N-dimethylcarbamoyl)-1-propyl]-2(R)-pyrrolidinylmethyl}-1H-indole A stirred solution of the title compound of Example 29 (400 mg, 1.4 mmol) and N,N-dimethylmethacrylamide (174 mg, 1.5 mmol) in pyridine (2 ml), under nitrogen, was heated under reflux for 61 hours, then a further quantity of N,N-dimethylmethylacrylamide (315 mg, 2.8 mmol) was added to the reaction mixture. After a further 91 hours under reflux, the cool reaction mixture was diluted with ethyl acetate and then washed twice with 2M aqueous sodium carbonate solution. The combined aqueous washings were extracted with ethyl acetate, then the combined organic solutions dried (Na2 SO4) and evaporated under reduced pressure. The residue was purified by column chromatography on silica gel, eluding with 0.880 aqueous ammonia:methanol: dichloromethane (0.5:5:95), to furnish the title compound as a single diastereoisomer. [α]D25 +50° (c=0.1, CH3 OH). Found: C,70.59; H,9.02; N,9.94. C24 H37 N3 O2; 0.15 CH2 Cl2 requires C,70.35; H,9.12; N,10.19%. LRMS: m/z 400.3 (M+1)+.
  • 6
  • [ 698358-73-5 ]
  • [ 2675-94-7 ]
  • [ 45021-77-0 ]
  • poly{4-(13'-acryloxy-2'-thia)tridecyl-phenylboronic acid-co-N,N-diethyl-acrylamide-co-(3-acrylamidopropyl)trimethylammonium chloride} [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,2'-azobis(isobutyronitrile) In ethanol at 65℃; for 48.5h; 23 To a 25 ml, round bottomed flask were added 500 mg of 4-(13'-acryloxy-2'-thia)tridecyl phenyl boronic acid, 97 mg of N-diethyl acrylamide, 105 mg of (3-acrylamidopropyl)-trimethylammonium chloride, 14 mg of AIBN, and 4 ml of ethanol. The reaction mixture was bubbled with a slow stream of nitrogen for 30 minutes. While stirring the reaction mixture was heated to 65° C. and was stirred at this temperature under nitrogen atmosphere. The heating continued for 48 hr. After cooling down to room temperature, the reaction mixture was treated with 50 ml of diethyl ether and was stirred for 20 minutes. The solvent was removed by filtration. The residue was redissolved in 10 ml of ethanol and was precipitated from 100 ml of diethyl ether. The solvent was removed by filtration and residue was dried under 5 vacuum yielding 330 mg of the polymer as an off white solid.
  • 7
  • [ 2675-94-7 ]
  • [ 37687-18-6 ]
  • (E)-3-(4-acetyl-1-methyl-1H-pyrazol-5-yl)-N,N-diethylacrylamide [ No CAS ]
  • 8
  • [ 35852-81-4 ]
  • [ 2675-94-7 ]
  • (E)-3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-N,N-diethylacrylamide [ No CAS ]
  • 9
  • [ 2675-94-7 ]
  • [ 3994-50-1 ]
  • (E)-N,N-diethyl-3-(1-methyl-4-nitro-1H-pyrazol-5-yl)acrylamide [ No CAS ]
  • 10
  • [ 2675-94-7 ]
  • [ 957062-61-2 ]
  • (E)-3-(4-bromo-1-butyl-1H-pyrazol-5-yl)-N,N-diethylacrylamide [ No CAS ]
  • 11
  • [ 4838-00-0 ]
  • [ 2675-94-7 ]
  • (E)-N,N-diethyl-3-(2-methyl-2H-indazol-3-yl)acrylamide [ No CAS ]
  • 12
  • [ 13436-48-1 ]
  • [ 2675-94-7 ]
  • (E)-N,N-diethyl-3-(1-methyl-1H-indazol-3-yl)acrylamide [ No CAS ]
  • 13
  • [ 326474-67-3 ]
  • [ 2675-94-7 ]
  • (E)-N,N-diethyl-3-(1-methyl-1H-indazol-3-yl)acrylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With tetrabutylammomium bromide; palladium diacetate; triethylamine; triphenylphosphine; sodium bromide; In neat (no solvent); for 1.5h;Milling; General procedure: A mixture of the substrate 1 (1.5 mmol), alkene 2 (2.25 mmol), Pd(OAc)2 (0.075 mmol), PPh3 (0.15 mmol), TEA (1.8 mmol), TBAB (0.075 mmol), and NaBr (10.0 g) was placed in a stainless-steel vessel, along with 207 stainless-steel balls (dMB = 6 mm, MB = 0.293). The reaction mixture was then ball-milled at 800 rpm for 90 min. At the end of the experiment, the reaction mixture was scratched off from the vessel and directly purified by column chromatography on silica gel (petroleum ether/EtOAc) to give the desired product 3.
  • 14
  • [ 13750-62-4 ]
  • [ 2675-94-7 ]
  • (E)-3-(1-benzyl-2-methyl-1H-imidazol-5-yl)-N,N-diethylacrylamide [ No CAS ]
  • 15
  • [ 932-16-1 ]
  • [ 2675-94-7 ]
  • (E)-3-(5-acetyl-1-methyl-1H-pyrrol-2-yl)-N,N-diethylacrylamide [ No CAS ]
  • 16
  • [ 2675-94-7 ]
  • [ 3481-02-5 ]
  • 2-benzoyl-N,N-diethylcyclopentanecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% Stage #1: N,N-diethylacrylamide; phenyl cyclopropyl ketone With bis((-)pinanediolato)diboron; 3-pentyl isonicotinate; methoxybenzene at 100℃; for 12h; Inert atmosphere; Schlenk technique; Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol at 80℃; for 3h; Inert atmosphere; Schlenk technique; diastereoselective reaction;
Same Skeleton Products
Historical Records