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[ CAS No. 306297-19-8 ] {[proInfo.proName]}

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Chemical Structure| 306297-19-8
Chemical Structure| 306297-19-8
Structure of 306297-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 306297-19-8 ]

CAS No. :306297-19-8 MDL No. :MFCD20641932
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DTIYQZWKQOIDBX-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :21336317
Synonyms :

Calculated chemistry of [ 306297-19-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.05
TPSA : 61.09 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.7 mg/ml ; 0.00399 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.274 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.413 mg/ml ; 0.00236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 306297-19-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 306297-19-8 ]

* 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 [ 306297-19-8 ]
  • Downstream synthetic route of [ 306297-19-8 ]

[ 306297-19-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 306297-18-7 ]
  • [ 306297-19-8 ]
Reference: [1] Patent: US6391865, 2002, B1, . Location in patent: Page column 55
[2] Patent: EP1175401, 2005, B1, . Location in patent: Page/Page column 35
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