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[ CAS No. 6587-24-2 ] {[proInfo.proName]}

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Chemical Structure| 6587-24-2
Chemical Structure| 6587-24-2
Structure of 6587-24-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6587-24-2 ]

CAS No. :6587-24-2 MDL No. :MFCD00016376
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RAMPDACRJWTXEV-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :582554
Synonyms :

Calculated chemistry of [ 6587-24-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.44
TPSA : 50.09 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 3.26 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 3.87 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.455 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 6587-24-2 ]

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 [ 6587-24-2 ]

* 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 [ 6587-24-2 ]
  • Downstream synthetic route of [ 6587-24-2 ]

[ 6587-24-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6587-24-2 ]
  • [ 4152-92-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1966, vol. 96, p. 1671 - 1695
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