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[ CAS No. 25070-73-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 25070-73-9
Chemical Structure| 25070-73-9
Chemical Structure| 25070-73-9
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Product Details of [ 25070-73-9 ]

CAS No. :25070-73-9 MDL No. :MFCD11111783
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UYTOAOYDBSKSFI-UHFFFAOYSA-N
M.W : 221.25 Pubchem ID :12384346
Synonyms :

Calculated chemistry of [ 25070-73-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.9
TPSA : 38.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 2.15 mg/ml ; 0.00971 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 4.81 mg/ml ; 0.0218 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.458 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 25070-73-9 ]

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 [ 25070-73-9 ]

* 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 [ 25070-73-9 ]
  • Downstream synthetic route of [ 25070-73-9 ]

[ 25070-73-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 110-91-8 ]
  • [ 501-53-1 ]
  • [ 25070-73-9 ]
YieldReaction ConditionsOperation in experiment
88% at 50℃; for 0.0666667 h; Microwave irradiation; Green chemistry General procedure: Benzylcholoroformate Cbz-Cl (1 mmol) was added to amine (1 mmol) and the mixture was subjected to the microwave irradiation (100W) for the appropriate time (tables 2, 3, 4 and 5). After completion of the reaction (monitored by TLC) dichloromethane: methanol (98/2), the reaction mixture was treating with n-hexane (15–20 mL) and was allowed to stand at room temperature overnight. The solid products were collected by filtration, washed with n-hexane and dried to give the N-Cbz derivatives in good to excellent yields. During the reaction, the formation of hydrogen chloride (gas) was observed, confirming the protection of all amines structures proposal.
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 2, p. 577 - 580
[2] Tetrahedron Letters, 2007, vol. 48, # 1, p. 55 - 59
[3] Tetrahedron Letters, 2006, vol. 47, # 36, p. 6393 - 6396
[4] Tetrahedron Letters, 2008, vol. 49, # 16, p. 2607 - 2610
[5] Chemistry Letters, 2010, vol. 39, # 3, p. 228 - 229
[6] Tetrahedron Letters, 2007, vol. 48, # 46, p. 8170 - 8173
[7] Canadian Journal of Chemistry, 2009, vol. 87, # 2, p. 393 - 396
[8] Synthetic Communications, 2011, vol. 41, # 18, p. 2674 - 2683
[9] Journal of the Korean Chemical Society, 2017, vol. 61, # 4, p. 151 - 156
[10] Tetrahedron Letters, 2008, vol. 49, # 32, p. 4799 - 4803
[11] Chinese Chemical Letters, 2012, vol. 23, # 7, p. 789 - 792
[12] Synthetic Communications, 2011, vol. 41, # 14, p. 2073 - 2080
  • 2
  • [ 110-91-8 ]
  • [ 13139-17-8 ]
  • [ 25070-73-9 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 78, p. 63407 - 63420
  • 3
  • [ 110-91-8 ]
  • [ 99464-81-0 ]
  • [ 25070-73-9 ]
Reference: [1] Synthesis, 1986, # 8, p. 627 - 632
  • 4
  • [ 110-91-8 ]
  • [ 96452-48-1 ]
  • [ 25070-73-9 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 5, p. 1547 - 1550
[2] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 8, p. 2719 - 2723
[3] Bulletin of the Korean Chemical Society, 2013, vol. 34, # 4, p. 1115 - 1119
  • 5
  • [ 100-51-6 ]
  • [ 25070-73-9 ]
Reference: [1] Synthesis, 1986, # 8, p. 627 - 632
  • 6
  • [ 10024-89-2 ]
  • [ 501-53-1 ]
  • [ 25070-73-9 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 47, p. 19358 - 19361
  • 7
  • [ 501-53-1 ]
  • [ 25070-73-9 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 8, p. 2719 - 2723
  • 8
  • [ 110-91-8 ]
  • [ 1417816-42-2 ]
  • [ 25070-73-9 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 8, p. 2719 - 2723
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