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[ CAS No. 28782-78-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 28782-78-7
Chemical Structure| 28782-78-7
Structure of 28782-78-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28782-78-7 ]

CAS No. :28782-78-7 MDL No. :MFCD00235759
Formula : C10H18N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :PBGVVLQMNSPMKN-LURJTMIESA-N
M.W : 246.26 Pubchem ID :192414
Synonyms :

Calculated chemistry of [ 28782-78-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.47
TPSA : 104.73 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) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : -0.44
Consensus Log Po/w : 0.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.0
Solubility : 24.8 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 2.41 mg/ml ; 0.00977 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.05
Solubility : 21.8 mg/ml ; 0.0885 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.75

Safety of [ 28782-78-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28782-78-7 ]

* 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 [ 28782-78-7 ]
  • Downstream synthetic route of [ 28782-78-7 ]

[ 28782-78-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 23632-78-2 ]
  • [ 28782-78-7 ]
Reference: [1] Patent: US4703106, 1987, A,
[2] Patent: US4086221, 1978, A,
[3] Journal of Organic Chemistry, 1997, vol. 62, # 5, p. 1356 - 1362
[4] Tetrahedron, 2004, vol. 60, # 14, p. 3251 - 3259
[5] Patent: US5672584, 1997, A,
[6] Patent: US4693718, 1987, A,
[7] Patent: US4111924, 1978, A,
  • 2
  • [ 26061-06-3 ]
  • [ 28782-78-7 ]
YieldReaction ConditionsOperation in experiment
92.4% at 20℃; for 3 h; Compound 9a (2.6 g, 10 mmol) in 50 ml methanol was treatedwith 1 M NaOH (30 ml), and stirred for 3 h at room temperature.The solvent was evaporated in vacuum and the residue wasadjusted to PH 2–3 with 1 M HCl. The mixture was extracted 3times by EtOAc. The organic phase was dried over Na2SO4. Evaporationof EtOAc provided compound 10a. White solid: yield 92.4percent,mp: 102–105 C.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 5, p. 1413 - 1415
[2] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 11, p. 3055 - 3064
[3] Chemistry - An Asian Journal, 2017, vol. 12, # 12, p. 1326 - 1337
[4] European Journal of Organic Chemistry, 2012, # 29, p. 5774 - 5788,15
[5] European Journal of Organic Chemistry, 2012, # 29, p. 5774 - 5788
[6] Journal of Organic Chemistry, 2005, vol. 70, # 6, p. 2026 - 2032
  • 3
  • [ 15761-38-3 ]
  • [ 28782-78-7 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 5, p. 1356 - 1362
[2] Pharmazie, 1982, vol. 37, # 6, p. 403 - 407
[3] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 11, p. 3055 - 3064
[4] Chemistry - An Asian Journal, 2017, vol. 12, # 12, p. 1326 - 1337
  • 4
  • [ 2483-49-0 ]
  • [ 56-40-6 ]
  • [ 28782-78-7 ]
Reference: [1] Synlett, 2011, # 10, p. 1427 - 1430
  • 5
  • [ 65671-83-2 ]
  • [ 28782-78-7 ]
Reference: [1] Pharmazie, 1982, vol. 37, # 6, p. 403 - 407
  • 6
  • [ 83904-90-9 ]
  • [ 56-40-6 ]
  • [ 28782-78-7 ]
Reference: [1] Synlett, 2011, # 10, p. 1427 - 1430
  • 7
  • [ 24424-99-5 ]
  • [ 28782-78-7 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 14, p. 3251 - 3259
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