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[ CAS No. 2124-55-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2124-55-2
Chemical Structure| 2124-55-2
Chemical Structure| 2124-55-2
Structure of 2124-55-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2124-55-2 ]

CAS No. :2124-55-2 MDL No. :MFCD00009739
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROGHUJUFCRFUSO-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :595229
Synonyms :

Calculated chemistry of [ 2124-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.26
TPSA : 53.09 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.776 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.817 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.364 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 2124-55-2 ]

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 [ 2124-55-2 ]

* 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 [ 2124-55-2 ]
  • Downstream synthetic route of [ 2124-55-2 ]

[ 2124-55-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 2124-55-2 ]
  • [ 1074-86-8 ]
Reference: [1] Helvetica Chimica Acta, 1954, vol. 37, p. 1826
[2] Helvetica Chimica Acta, 1954, vol. 37, p. 1826
  • 2
  • [ 39830-66-5 ]
  • [ 2124-55-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 21, p. 6226 - 6230
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 17, p. 6819 - 6843
  • 3
  • [ 52488-36-5 ]
  • [ 2258-42-6 ]
  • [ 2124-55-2 ]
Reference: [1] Synthetic Communications, 2012, vol. 42, # 5, p. 658 - 666
  • 4
  • [ 16136-52-0 ]
  • [ 2124-55-2 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 761,763
  • 5
  • [ 83-42-1 ]
  • [ 2124-55-2 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 761,763
  • 6
  • [ 24621-73-6 ]
  • [ 2124-55-2 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 761,763
  • 7
  • [ 36892-19-0 ]
  • [ 2124-55-2 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 761,763
  • 8
  • [ 2124-55-2 ]
  • [ 16176-74-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 1195 - 1199
  • 9
  • [ 2124-55-2 ]
  • [ 7664-93-9 ]
  • [ 50614-84-1 ]
Reference: [1] Helvetica Chimica Acta, 1954, vol. 37, p. 1826
  • 10
  • [ 2124-55-2 ]
  • [ 74-88-4 ]
  • [ 1444-12-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 11, p. 1538 - 1548
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