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[ CAS No. 216144-45-5 ] {[proInfo.proName]}

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Chemical Structure| 216144-45-5
Chemical Structure| 216144-45-5
Structure of 216144-45-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 216144-45-5 ]

CAS No. :216144-45-5 MDL No. :MFCD03086117
Formula : C12H19N3 Boiling Point : -
Linear Structure Formula :- InChI Key :MZFQGKRIWIKPBT-UHFFFAOYSA-N
M.W : 205.30 Pubchem ID :2776493
Synonyms :

Calculated chemistry of [ 216144-45-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.38
TPSA : 32.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.87 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 22.0 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.495 mg/ml ; 0.00241 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 216144-45-5 ]

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 [ 216144-45-5 ]

* 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 [ 216144-45-5 ]
  • Downstream synthetic route of [ 216144-45-5 ]

[ 216144-45-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 34334-28-6 ]
  • [ 216144-45-5 ]
YieldReaction ConditionsOperation in experiment
50% for 5 h; Inert atmosphere To a solution of 13 (1eq.) and CoCl2 6H20(2.1 eq.), NaBH4 (10 eq.) was added. The reaction mixture wasstirred for 5h and then filtered on a celite pad. The organic phase wasevaporated under reduced pressure. The yellow oil was purified by flashchromatography on silica gel (CH2Cl2:MeOH 8:2). Thedesired compound was obtained as a white solid (50percent). 1H NMR (400MHz, MeOD): δ(ppm) 2.42(s, 3H); 2.74(t, J=8, 4H); 3.17(t, J=8, 4H), 4.43(s,2H); 6.89(d, J=8, 2H); 7.18(d, J=8, 2H). Anal. Calcd. for C12H19N3:C, 70.20; H, 9.33; N, 20.47; found; C, 70.10; H, 9.13; N, 20.27
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 38, p. 5204 - 5206
[2] Journal of Medicinal Chemistry, 2005, vol. 48, # 26, p. 8261 - 8269
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 12, p. 5293 - 5305
[4] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 741 - 745
  • 2
  • [ 1194-02-1 ]
  • [ 216144-45-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 26, p. 8261 - 8269
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 12, p. 5293 - 5305
[3] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 741 - 745
  • 3
  • [ 109-01-3 ]
  • [ 216144-45-5 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 38, p. 5204 - 5206
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 12, p. 5293 - 5305
[3] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 741 - 745
  • 4
  • [ 623-00-7 ]
  • [ 216144-45-5 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 38, p. 5204 - 5206
  • 5
  • [ 216144-45-5 ]
  • [ 24424-99-5 ]
  • [ 927676-52-6 ]
YieldReaction ConditionsOperation in experiment
82% With sodium hydroxide In tetrahydrofuran; water at 20℃; for 1 h; Preparation F; (3-chloro-4-(4-methylpiperazin-1-yl)phenyl)methanamine; Step F (1); To a solution of (4-(4-methylpiperazin-1-yl)phenyl)methanamine (204 mg, 1.0 mmol, Aldrich) in THF (2.0 mL) was added (Boc)2O (327 mg, 1.5 mmol) and NaOH/H2O (1.0 mL, 1 N). The mixture was stirred at rt for 1 h. EtOAc (100 mL) was added and the resulting solution was washed with H2O (2.x.100 mL). The organic layer was dried and concentrated to give 250 mg (yield 82percent) of tert-butyl 4-(4-methylpiperazin-1-yl)benzylcarbamate. LC-MS (M+H)+=306.35 1H-NMR(500 MHz, CD3OD) δ 7.18 (d, J=8.55 Hz, 2H), 6.94 (d, J=8.54 Hz, 2H), 4.15 (s, 2H), 3.16-3.22 (m, 4H), 2.60-2.66 (m, 4H), 2.36 (s, 3H), 1.46 (s, 9H).
Reference: [1] Patent: US2007/49589, 2007, A1, . Location in patent: Page/Page column 13
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