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[ CAS No. 4318-37-0 ] {[proInfo.proName]}

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Chemical Structure| 4318-37-0
Chemical Structure| 4318-37-0
Structure of 4318-37-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4318-37-0 ]

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Product Details of [ 4318-37-0 ]

CAS No. :4318-37-0 MDL No. :MFCD00059810
Formula : C6H14N2 Boiling Point : -
Linear Structure Formula :(CH2)3NH(CH2)2N(CH3) InChI Key :FXHRAKUEZPSMLJ-UHFFFAOYSA-N
M.W : 114.19 Pubchem ID :228349
Synonyms :

Calculated chemistry of [ 4318-37-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.37
TPSA : 15.27 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : -0.4
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.3
Solubility : 57.8 mg/ml ; 0.506 mol/l
Class : Very soluble
Log S (Ali) : 0.54
Solubility : 399.0 mg/ml ; 3.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.99
Solubility : 11.8 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 4318-37-0 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405 UN#:2920
Hazard Statements:H302-H314-H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4318-37-0 ]

* 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.

  • Downstream synthetic route of [ 4318-37-0 ]

[ 4318-37-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4318-37-0 ]
  • [ 404844-11-7 ]
  • [ 796738-20-0 ]
YieldReaction ConditionsOperation in experiment
With pyridine; In tetrahydrofuran; for 12.5h;Heating / reflux; N- (5- (4-CHLOROMETHYLBENZOYLAMINO)-2-METHYLPHENYL)-4- (3-PYRIDYL)-2-PYRIMIDINE- amine (lg, 2. 33MMOL) was dissolved in tetrahydrofuran (201NU), pyridine (3600., 4. 66mmol) was added thereto, and the mixture was stirred for 30 minutes. N-methylhomopiperazine (434/D, 3. 49MMOL) was added thereto, and the mixture was refluxed for 12 hours and filtered. The filtrate was concentrated, subjected to column chromatography (eluent: chloroform : methanol=3: 1 (v/v)), concentrated again, and then crystallized from dimethylether to give 4- (4-METHYLHOMOPIPERAZIN-1-YLMETHYL)-N- [4- METHYL-3- (4- (PYRIDIN-3-YL) pyrimidin-2-yl) aminophenyl] benzamide (0. 71G). Rf= 0.41 (Chloroform: Methanol =1 : 1) 'H-NMR (DMSO-D6) = 1.73-1. 76 (m, 2H), 2.31 (s, 3H), 2.33 (s, 3H), 2.61-2. 70 (M, 8H), 3.69 (1s, 2H), 7.08 (d, 1H), 7.36-7. 56 (m, 7H), 7.93-7. 97 (d, 2H), 8.29 (s, LH), 8.58-8. 76 (m, 3H), 9.37 (s, 1H), 10.17 (s, 1H)
With pyridine; In tetrahydrofuran; for 12.5h;Heating / reflux; N- (5- (4-CHLORCNETHYLBENZAYLAMINO)-2-METHYLPHENYL)-4- (3-pyridyl) -2-pyrimidine- [161] amine (lg, 2. 33MMOL) was dissolved in tetrahydrofuran (20 M), pyridine (360 mut, 4. 66MMOL) was added thereto, and the mixture was stirred for 30 minutes. N- METHYLHCMOPIPERAZINE (434 mut, 3. 49MMOL) was added thereto, and the mixture was refluxed for 12 hours and filtered. The filtrate was concentrated, subjected b column chromatography (eluent: chloroform : methanol=3: L (v/v) ), concentrated again, and then crystallized FRCM dimethylether to give 4- (4-METHYLHCMOPIPERAZIN-L-YLMETHYL)-N- [4- METHYL-3- (4- (PYRIDIN-3-YL) pyrimidin-2-yl) aminophenyl] benzamide (0. 71G). [162] [163] R = 0.41 (Chloroform : Methanol = 1 : 1) f [164] H-NMR (DMSO-d) = 1.73-1. 76 (m, 2H), 2.31 (s, 3H), 2.33 (s, 3H), 2.61-2. 70 (m, 8H), 6 3.69 (LS, 2H), 7.08 (d, 1H), 7.36-7. 56 (m, 7H), 7.93-7. 97 (d, 2H), 8.29 (s, 1H), 8.58-8. 76 (m, 3H), 9.37 (s, 1H), 10. 17 (s, 1H)
  • 2
  • [ 4318-37-0 ]
  • [ 185147-08-4 ]
  • [ 864296-34-4 ]
YieldReaction ConditionsOperation in experiment
14% at 110℃; for 168.0h; 7.00 g (51.8 mmol) <strong>[185147-08-4]4-fluoro-3-methyl-benzonitrile</strong> are heated to 110° C. together with 1-N-methyl-[1,4]diazepan for 1 week with stirring. After evaporation i. vac. the residue is separated on aluminium oxide (eluant: dichloromethane) and the corresponding fractions are again purified on silica gel (eluting gradient: dichloromethane/methanol 100:1->9:1). Yield: 1.70 g (14percent) C14H19N3 (229.33) Mass spectrum: (M+H)+=230 Rf value: 0.25 (silica gel; dichloromethane/methanol=9:1)
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