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[ CAS No. 50614-84-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50614-84-1
Chemical Structure| 50614-84-1
Structure of 50614-84-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50614-84-1 ]

CAS No. :50614-84-1 MDL No. :MFCD00009738
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIUDZKABRXGZFO-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :605034
Synonyms :

Calculated chemistry of [ 50614-84-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.39
TPSA : 42.09 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.36 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.306 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0324 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 50614-84-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50614-84-1 ]

* 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 [ 50614-84-1 ]
  • Downstream synthetic route of [ 50614-84-1 ]

[ 50614-84-1 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 50614-84-1 ]
  • [ 1074-86-8 ]
Reference: [1] Helvetica Chimica Acta, 1954, vol. 37, p. 1826
  • 2
  • [ 112447-71-9 ]
  • [ 50614-84-1 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 23, p. 7325 - 7334
[2] Tetrahedron Letters, 1987, vol. 28, # 30, p. 3453 - 3456
  • 3
  • [ 52488-36-5 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 50614-84-1 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 1, p. 7 - 10
  • 4
  • [ 71516-34-2 ]
  • [ 50614-84-1 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 44, p. 8515 - 8528
  • 5
  • [ 91873-14-2 ]
  • [ 50614-84-1 ]
Reference: [1] Heterocycles, 1984, vol. 22, # 6, p. 1347 - 1350
  • 6
  • [ 91873-13-1 ]
  • [ 50614-84-1 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1986, vol. 34, p. 2362 - 2368
  • 7
  • [ 91873-12-0 ]
  • [ 50614-84-1 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1986, vol. 34, p. 2362 - 2368
  • 8
  • [ 31706-23-7 ]
  • [ 50614-84-1 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1986, vol. 34, p. 2362 - 2368
  • 9
  • [ 141-52-6 ]
  • [ 91873-14-2 ]
  • [ 50614-84-1 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1986, vol. 34, p. 2362 - 2368
  • 10
  • [ 61394-57-8 ]
  • [ 50614-84-1 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 47, p. 15957 - 15968
  • 11
  • [ 120-72-9 ]
  • [ 50614-84-1 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 23, p. 7325 - 7334
  • 12
  • [ 123191-00-4 ]
  • [ 50614-84-1 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 23, p. 7325 - 7334
  • 13
  • [ 59382-60-4 ]
  • [ 50614-84-1 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 44, p. 8515 - 8528
  • 14
  • [ 2124-55-2 ]
  • [ 7664-93-9 ]
  • [ 50614-84-1 ]
Reference: [1] Helvetica Chimica Acta, 1954, vol. 37, p. 1826
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