Home Cart 0 Sign in  
X

[ CAS No. 37812-33-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 37812-33-2
Chemical Structure| 37812-33-2
Chemical Structure| 37812-33-2
Structure of 37812-33-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 37812-33-2 ]

Related Doc. of [ 37812-33-2 ]

Alternatived Products of [ 37812-33-2 ]
Product Citations

Product Details of [ 37812-33-2 ]

CAS No. :37812-33-2 MDL No. :MFCD00033755
Formula : C12H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WXZFICVYQDEYTK-UHFFFAOYSA-N
M.W : 202.25 Pubchem ID :3302213
Synonyms :

Calculated chemistry of [ 37812-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.13
TPSA : 36.26 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.26 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 7.11 mg/ml ; 0.0351 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.169 mg/ml ; 0.000834 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 37812-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 37812-33-2 ]

* 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 [ 37812-33-2 ]

[ 37812-33-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1003-09-4 ]
  • [ 37812-33-2 ]
  • [ 35527-16-3 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium
  • 2
  • [ 109-04-6 ]
  • [ 37812-33-2 ]
  • [ 35527-17-4 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium
YieldReaction ConditionsOperation in experiment
2-Chormethylbenzonitril, Morpholin;
aus Sulfat I und Morpholin;
  • 4
  • [ 4394-85-8 ]
  • [ 612-13-5 ]
  • [ 37812-33-2 ]
YieldReaction ConditionsOperation in experiment
99% With potassium hydroxide; In water; at 50℃; for 3h;Green chemistry; General procedure: KOH (2.4mmol), H2O (1.0mL), (pseudo)halides 1 (0.8mmol), and formamides 2 (1.6mmol) were successively added into a reaction tube. Then the reaction mixture was stirred under the conditions shown in Tables 1-5. After the reactions were completed, the mixture was extracted by ethyl acetate, dried over anhydrous Na2SO4, filtered, concentrated under reduced pressure, and purified by flash chromatography to give products 3.
98% With NHC-Pd(II)-Im; sodium hydroxide; In water; at 50℃; for 3h;Inert atmosphere; Schlenk technique; General procedure: Under a N2 atmosphere, NaOH (3.0 equiv), NHC-Pd(II)-Im complex 1 (1.0 mol%), water (1.0 mL), benzyl chloride 2a (0.8 mmol), and N-formylmorpholine 3a (2.0 equiv) were successively added into a Schlenk reaction tube. The mixture was stirred at 50 C for 3 h. After cooling to room temperature, the reaction mixture was extracted with EtOAc, washed with brine, and dried over anhydrous Na2SO4. Then the solvent was removed under reduced pressure and the residue was purified by flash column chromatography on silica gel (eluent: PE/EA = 5:1) to give the pure products 4a. 2-Morpholin-4-ylmethyl-benzonitrile (4i): Colourless liquid; IR (neat): nu 2160, 1454, 1351, 1267, 1115, 1008, 913, 865, 763, 740, 701 cm-1; 1H NMR (300 MHz): delta 7.65 (d, J = 7.5 Hz, 1H), 7.57-7.53 (m, 2H), 7.39-7.28(m, 1H), 3.71 (t, J = 4.5 Hz, 4H), 3.69 (s, 2H), 2.51 (t, J = 4.5 Hz, 4H); 13C NMR (75 MHz): delta 141.9, 132.9, 132.5, 130.0, 127.6, 117.7, 113.0, 66.8, 60.8, 53.3; MS (ESI): 203 [M + H]+; HRMS (ESI): calcd. for C12H15N2O[M + H]+: 203.1179; found: 203.1169.
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 37812-33-2 ]

Aryls

Chemical Structure| 857283-91-1

[ 857283-91-1 ]

3-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 37812-51-4

[ 37812-51-4 ]

4-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 1176738-33-2

[ 1176738-33-2 ]

2-((Ethyl(2-hydroxyethyl)amino)methyl)benzonitrile

Similarity: 0.88

Chemical Structure| 857283-91-1

[ 857283-91-1 ]

3-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 37812-51-4

[ 37812-51-4 ]

4-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Nitriles

Chemical Structure| 857283-91-1

[ 857283-91-1 ]

3-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 37812-51-4

[ 37812-51-4 ]

4-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 1176738-33-2

[ 1176738-33-2 ]

2-((Ethyl(2-hydroxyethyl)amino)methyl)benzonitrile

Similarity: 0.88

Chemical Structure| 857283-91-1

[ 857283-91-1 ]

3-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 37812-51-4

[ 37812-51-4 ]

4-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Related Parent Nucleus of
[ 37812-33-2 ]

Morpholines

Chemical Structure| 857283-91-1

[ 857283-91-1 ]

3-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 37812-51-4

[ 37812-51-4 ]

4-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 857283-91-1

[ 857283-91-1 ]

3-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 37812-51-4

[ 37812-51-4 ]

4-(Morpholinomethyl)benzonitrile

Similarity: 0.93

Chemical Structure| 91271-82-8

[ 91271-82-8 ]

2-Morpholin-4-ylmethylbenzylamine

Similarity: 0.85