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[ CAS No. 62838-65-7 ] {[proInfo.proName]}

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Chemical Structure| 62838-65-7
Chemical Structure| 62838-65-7
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Product Details of [ 62838-65-7 ]

CAS No. :62838-65-7 MDL No. :MFCD11977425
Formula : C7H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PYKHYSXTVOVOHV-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :12326826
Synonyms :

Calculated chemistry of [ 62838-65-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.26
TPSA : 49.93 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 10.1 mg/ml ; 0.0739 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 27.1 mg/ml ; 0.198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.793 mg/ml ; 0.00578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 62838-65-7 ]

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 [ 62838-65-7 ]

* 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 [ 62838-65-7 ]
  • Downstream synthetic route of [ 62838-65-7 ]

[ 62838-65-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 14188-94-4 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1, . Location in patent: Page/Page column 74
  • 2
  • [ 55676-21-6 ]
  • [ 62838-65-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 9, p. 2409 - 2415
  • 3
  • [ 350-03-8 ]
  • [ 62838-65-7 ]
Reference: [1] Heterocycles, 1989, vol. 28, # 1, p. 249 - 258
[2] Tetrahedron, 2001, vol. 57, # 42, p. 8841 - 8850
  • 4
  • [ 350-03-8 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1,
  • 5
  • [ 109-09-1 ]
  • [ 62838-65-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 9, p. 2409 - 2415
  • 6
  • [ 131674-39-0 ]
  • [ 62838-65-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 9, p. 2409 - 2415
  • 7
  • [ 145143-32-4 ]
  • [ 62838-65-7 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 1, p. 95 - 99
  • 8
  • [ 52200-49-4 ]
  • [ 62838-65-7 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 1, p. 95 - 99
  • 9
  • [ 14188-94-4 ]
  • [ 108-24-7 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 42, p. 8841 - 8850
  • 10
  • [ 14188-94-4 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1, . Location in patent: Page/Page column 74
  • 11
  • [ 350-03-8 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1,
  • 12
  • [ 14188-94-4 ]
  • [ 108-24-7 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 42, p. 8841 - 8850
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