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[ CAS No. 7144-05-0 ] {[proInfo.proName]}

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Chemical Structure| 7144-05-0
Chemical Structure| 7144-05-0
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Product Details of [ 7144-05-0 ]

CAS No. :7144-05-0 MDL No. :MFCD00006007
Formula : C6H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LTEKQAPRXFBRNN-UHFFFAOYSA-N
M.W : 114.19 Pubchem ID :23527
Synonyms :

Calculated chemistry of [ 7144-05-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.27
TPSA : 38.05 Ų

Pharmacokinetics

GI absorption : High
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) : 1.6
Log Po/w (XLOGP3) : -0.4
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.23
Solubility : 67.2 mg/ml ; 0.589 mol/l
Class : Very soluble
Log S (Ali) : 0.06
Solubility : 133.0 mg/ml ; 1.16 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.08
Solubility : 9.54 mg/ml ; 0.0836 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 7144-05-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7144-05-0 ]

* 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.

  • Upstream synthesis route of [ 7144-05-0 ]
  • Downstream synthetic route of [ 7144-05-0 ]

[ 7144-05-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 24424-99-5 ]
  • [ 7144-05-0 ]
  • [ 147539-41-1 ]
Reference: [1] Patent: US5561146, 1996, A,
  • 2
  • [ 13139-17-8 ]
  • [ 7144-05-0 ]
  • [ 157023-34-2 ]
Reference: [1] Patent: US2003/119811, 2003, A1,
[2] Patent: US2002/165241, 2002, A1,
[3] Patent: US2002/165241, 2002, A1,
  • 3
  • [ 31139-36-3 ]
  • [ 7144-05-0 ]
  • [ 157023-34-2 ]
Reference: [1] Patent: US6329380, 2001, B1,
  • 4
  • [ 7144-05-0 ]
  • [ 157023-34-2 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 5, p. 1347 - 1359
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 10, p. 1261 - 1264
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 13, p. 1629 - 1633
  • 5
  • [ 7144-05-0 ]
  • [ 501-53-1 ]
  • [ 157023-34-2 ]
Reference: [1] Patent: EP1172359, 2002, A1, . Location in patent: Page 10
  • 6
  • [ 7144-05-0 ]
  • [ 49761-82-2 ]
  • [ 135632-53-0 ]
YieldReaction ConditionsOperation in experiment
70% at 25℃; A solution of piperidinyl-4-methylamine (3.6 g) and N-tert-butoxycarbonylimidazole (5.3 g) in toluene (80 mL) was stirred at 25° C. overnight. The solution was then concentrated and the resultant residue was purified by column chromatography on silica gel (EtOAc/Hexane=1/2) to give Intermediate 227-I (4.7 g) in a 70percent yield. Intermediate 227-I (4.7 g) and Et3N (2.7 mL) in 1-pentanol (20 mL) was reacted with 2,4-dichloro-6-aminopyrimidine (5.4 g) at 120° C. for 12 hours. After the solvent was removed, the residue was purified by column chromatography on silica gel (EtOAc/Hexane=1/9) to afford Intermediate 227-II (5.2 g) in a 70percent yield. A solution of Intermediate 227-II (1.0 g) treated with 1 M HCl (20 mL) in CH2Cl2 (10 mL) was stirred at room temperature for 8 hours. After the solution was concentrated, the resultant residue was neutralization with NH4OH, and extracted with CH2Cl2. The organic layer was separated and concentrated. The residue thus obtained was purified by column chromatography on silica gel (using MeOH as an eluant) to afford Intermediate 227-III (636 mg) in a 90percent yield. Intermediate 222-III (790 mg) prepared from Example 222 was added to a solution of Intermediate 227-III (450 mg) in MeOH (20 mL). The mixture was stirred at 25° C. for 2 hours. NaBH(OAc)3 (2.0 g) was then added at 25° C. for 12 hours. After the solution was concentrated, a saturated aq. NaHCO3 solution was added to the resultant residue. The mixture was then extracted with CH2Cl2. The organic layer was separated and concentrated. The residue thus obtained was purified by column chromatography on silica gel (using MeOH as an eluant) to afford Intermediate 227-IV (539 mg) in a 60percent yield. N1-Morpholine-N1-piperazine ethane (240 mg) was added to a solution of Intermediate 227-IV (160 mg) in 1-pentanol (1 mL). The mixture was stirred at 120° C. for 8 hours. The solution was concentrated and the residue was purified by column chromatography on silica gel (EtOAc/MeOH=5/1) to afford Intermediate 227-V (85 mg) in a 40percent yield. A solution of 20percent TFA/CH2Cl2 (1 mL) was added to a solution of Intermediate 227-V (85 mg) in CH2Cl2 (1 mL). The reaction mixture was stirred for 8 hours at room temperature and concentrated by removing the solvent. The resultant residue was purified by column chromatography on silica gel (21percent NH3 (aq)/MeOH=1/19) to afford Compound 227 (65 mg) in a 90percent yield. Compound 227 was then treated with 1 M HCl (1 mL) in CH2Cl2 (1 mL) for 0.5 hour. After the solvents were removed, the residue was treated with ether and filtered to give hydrochloride salt of Compound 227. CI-MS (M++1): 544.4.
Reference: [1] Patent: US2006/281712, 2006, A1, . Location in patent: Page/Page column 108-109
  • 7
  • [ 24424-99-5 ]
  • [ 7144-05-0 ]
  • [ 135632-53-0 ]
Reference: [1] Patent: US5374731, 1994, A,
[2] Patent: US4857301, 1989, A,
[3] Patent: WO2012/167423, 2012, A1, . Location in patent: Page/Page column 34-35
[4] Patent: US2014/121200, 2014, A1, . Location in patent: Paragraph 0158; 0159
  • 8
  • [ 488816-96-2 ]
  • [ 7144-05-0 ]
  • [ 1123231-07-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 22, p. 6962 - 6965
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