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[ CAS No. 6940-80-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6940-80-3
Chemical Structure| 6940-80-3
Chemical Structure| 6940-80-3
Structure of 6940-80-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6940-80-3 ]

CAS No. :6940-80-3 MDL No. :MFCD03840382
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :PJXWCRXOPLGFLX-VIFPVBQESA-N
M.W : 165.23 Pubchem ID :5356540
Synonyms :

Calculated chemistry of [ 6940-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.79
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.76 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.58 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.128 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 6940-80-3 ]

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 [ 6940-80-3 ]

* 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 [ 6940-80-3 ]
  • Downstream synthetic route of [ 6940-80-3 ]

[ 6940-80-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 2749-11-3 ]
  • [ 100-52-7 ]
  • [ 6940-80-3 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With magnesium sulfate In dichloromethane at 25℃; for 19 h;
Stage #2: With sodium tetrahydroborate In methanol at 0 - 25℃; for 18 h;
Step 1: (S)-Alininol (17.5 g, 233 mmol), PhCHO (26 g), and MgSO4 (70 g) were taken up in DCM and stirred at 25 0C for 19 h. The solution was filtered and concentrated which furnished a yellow solid. The residue was taken up in MeOH and cooled to O 0C. Sodium borohydride (11 g, 288 mmol) was added in portions to the solution at 0 0C (gas evolution). After the addition, the solution was stirred at 25 0C for 18 h. The solution was concentrated, and the residue was quenched carefully with 3 M HCI (aq.) (gas evolution/exotherm). The aqueous acidic layer was extracted with Et2O (4 X 200 ml_). The aqueous layer was cooled to 0 0C and made basic via addition of NaOH pellets (pH = 11 -12). The aqueous layer was extracted with DCM. The combined DCM layers were dried (MgSO4). Filtration and concentration gave 23.2 g (60percent) of the amino-alcohol as a white solid.
Reference: [1] Tetrahedron, 1996, vol. 52, # 48, p. 15157 - 15170
[2] Synthetic Communications, 1994, vol. 24, # 10, p. 1415 - 1424
[3] Patent: WO2009/5646, 2009, A2, . Location in patent: Page/Page column 219-220
[4] Tetrahedron Letters, 1995, vol. 36, # 46, p. 8391 - 8394
[5] Patent: US2006/14948, 2006, A1, . Location in patent: Page/Page column 11
[6] Patent: US2011/136778, 2011, A1, . Location in patent: Page/Page column 47-48
[7] MedChemComm, 2013, vol. 4, # 2, p. 394 - 405
[8] Journal of Organic Chemistry, 2016, vol. 81, # 24, p. 12075 - 12083
  • 2
  • [ 2198-64-3 ]
  • [ 6940-80-3 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 2073,2077
[2] Tetrahedron Letters, 1992, vol. 33, # 38, p. 5517 - 5518
[3] Farmaco, Edizione Scientifica, 1988, vol. 43, # 2, p. 181 - 187
[4] Journal of the American Chemical Society, 2004, vol. 126, # 13, p. 4343 - 4354
  • 3
  • [ 65943-49-9 ]
  • [ 6940-80-3 ]
Reference: [1] Synthesis, 2002, # 6, p. 766 - 770
[2] Synlett, 2003, # 5, p. 726 - 728
[3] Organic and Biomolecular Chemistry, 2005, vol. 3, # 21, p. 3926 - 3936
[4] Synlett, 2006, # 5, p. 781 - 785
[5] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895
  • 4
  • [ 7244-67-9 ]
  • [ 6940-80-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2004, vol. 41, # 1, p. 57 - 60
[2] Tetrahedron, 2000, vol. 56, # 3, p. 381 - 387
[3] Nucleosides, Nucleotides and Nucleic Acids, 2007, vol. 26, # 10-12, p. 1539 - 1542
  • 5
  • [ 7585-47-9 ]
  • [ 6940-80-3 ]
Reference: [1] Helvetica Chimica Acta, 2004, vol. 87, # 1, p. 90 - 105
  • 6
  • [ 458560-71-9 ]
  • [ 6940-80-3 ]
Reference: [1] Synthesis, 2002, # 6, p. 766 - 770
  • 7
  • [ 7585-47-9 ]
  • [ 6940-80-3 ]
Reference: [1] Chemische Berichte, 1993, vol. 126, # 3, p. 787 - 796
  • 8
  • [ 31022-10-3 ]
  • [ 6940-80-3 ]
Reference: [1] Synlett, 2009, # 8, p. 1227 - 1232
  • 9
  • [ 100-52-7 ]
  • [ 6940-80-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895
  • 10
  • [ 3217-09-2 ]
  • [ 6940-80-3 ]
Reference: [1] Helvetica Chimica Acta, 1943, vol. 26, p. 929,936,937
  • 11
  • [ 56-41-7 ]
  • [ 100-52-7 ]
  • [ 6940-80-3 ]
Reference: [1] Liebigs Annalen der Chemie, 1994, # 2, p. 121 - 128
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