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[ CAS No. 18474-57-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18474-57-2
Chemical Structure| 18474-57-2
Chemical Structure| 18474-57-2
Structure of 18474-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18474-57-2 ]

CAS No. :18474-57-2 MDL No. :MFCD02664476
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMSCXKCJGFIXDF-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :3926087
Synonyms :

Calculated chemistry of [ 18474-57-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.22
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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.155 mg/ml ; 0.000882 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0641 mg/ml ; 0.000366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.159 mg/ml ; 0.00091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 18474-57-2 ]

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 [ 18474-57-2 ]

* 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 [ 18474-57-2 ]
  • Downstream synthetic route of [ 18474-57-2 ]

[ 18474-57-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 136831-13-5 ]
  • [ 18474-57-2 ]
Reference: [1] Patent: US5489593, 1996, A,
  • 2
  • [ 70467-01-5 ]
  • [ 18474-57-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958
  • 3
  • [ 83-41-0 ]
  • [ 18474-57-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958
  • 4
  • [ 16732-80-2 ]
  • [ 18474-57-2 ]
Reference: [1] Patent: US6337344, 2002, B1,
  • 5
  • [ 18474-57-2 ]
  • [ 64-17-5 ]
  • [ 16732-80-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958
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