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[ CAS No. 2208-05-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2208-05-1
Chemical Structure| 2208-05-1
Chemical Structure| 2208-05-1
Structure of 2208-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2208-05-1 ]

CAS No. :2208-05-1 MDL No. :MFCD00051067
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :(CH3)2NCH2CH2OCOC6H5 InChI Key :KJSGODDTWRXQRH-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :75158
Synonyms :

Calculated chemistry of [ 2208-05-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.04
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.918 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.948 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.189 mg/ml ; 0.000977 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 2208-05-1 ]

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 [ 2208-05-1 ]

* 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 [ 2208-05-1 ]
  • Downstream synthetic route of [ 2208-05-1 ]

[ 2208-05-1 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 108-01-0 ]
  • [ 98-88-4 ]
  • [ 2208-05-1 ]
Reference: [1] Polish Journal of Chemistry, 2004, vol. 78, # 4, p. 539 - 546
[2] Journal of the Chemical Society, 1940, p. 422
[3] Chemical and Pharmaceutical Bulletin, 1967, vol. 15, p. 674 - 681
[4] J. Gen. Chem. USSR (Engl. Transl.), 1969, vol. 39, p. 1823 - 1831[5] Zhurnal Obshchei Khimii, 1969, vol. 39, p. 1861 - 1871
[6] Pharmaceutical Chemistry Journal, 1972, vol. 6, # 1, p. 14 - 17[7] Khimiko-Farmatsevticheskii Zhurnal, 1972, vol. 6, # 1, p. 15 - 18
[8] Pharmacy and Pharmacology Communications, 1998, vol. 4, # 7, p. 313 - 317
[9] Patent: US5194472, 1993, A,
[10] Patent: US5110977, 1992, A,
  • 2
  • [ 4584-46-7 ]
  • [ 65-85-0 ]
  • [ 2208-05-1 ]
Reference: [1] Organic Process Research and Development, 2013, vol. 17, # 9, p. 1156 - 1167
  • 3
  • [ 617-86-7 ]
  • [ 2208-05-1 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 931 - 934
  • 4
  • [ 1711-02-0 ]
  • [ 2208-05-1 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 5, p. 931 - 934
  • 5
  • [ 108-01-0 ]
  • [ 13079-28-2 ]
  • [ 2208-05-1 ]
Reference: [1] Synthesis, 1989, # 10, p. 745 - 747
  • 6
  • [ 108-01-0 ]
  • [ 26926-35-2 ]
  • [ 2208-05-1 ]
Reference: [1] Synthesis, 1989, # 10, p. 745 - 747
  • 7
  • [ 108-01-0 ]
  • [ 93-89-0 ]
  • [ 2208-05-1 ]
Reference: [1] Helvetica Chimica Acta, 1959, vol. 42, p. 1708,1709, 1719
  • 8
  • [ 108-01-0 ]
  • [ 93-97-0 ]
  • [ 2208-05-1 ]
Reference: [1] Patent: DE175080, , ,
  • 9
  • [ 582-25-2 ]
  • [ 107-99-3 ]
  • [ 2208-05-1 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 1049,1055
  • 10
  • [ 939-55-9 ]
  • [ 124-40-3 ]
  • [ 2208-05-1 ]
Reference: [1] Patent: DE190688, , ,
[2] Journal of the American Pharmaceutical Association (1912-1977), [3] Chem. Zentralbl., 1926, vol. 97, # I, p. 977
  • 11
  • [ 108-01-0 ]
  • [ 93-99-2 ]
  • [ 2208-05-1 ]
Reference: [1] Patent: DE187209, , ,
  • 12
  • [ 108-01-0 ]
  • [ 4971-80-6 ]
  • [ 2208-05-1 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 692
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 692
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