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[ CAS No. 5470-96-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5470-96-2
Chemical Structure| 5470-96-2
Structure of 5470-96-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5470-96-2 ]

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Product Details of [ 5470-96-2 ]

CAS No. :5470-96-2 MDL No. :MFCD00075032
Formula : C10H7NO Boiling Point : -
Linear Structure Formula :C4H4C5H2NCHO InChI Key :WPYJKGWLDJECQD-UHFFFAOYSA-N
M.W : 157.17 Pubchem ID :79619
Synonyms :

Calculated chemistry of [ 5470-96-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.13
TPSA : 29.96 ?2

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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.304 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.624 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0364 mg/ml ; 0.000232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 5470-96-2 ]

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 [ 5470-96-2 ]

* 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.

  • Downstream synthetic route of [ 5470-96-2 ]

[ 5470-96-2 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 5470-96-2 ]
  • [ 21109-25-1 ]
  • C19H15N3 [ No CAS ]
  • 3
  • [ 5470-96-2 ]
  • [ 16732-66-4 ]
  • 2-[2-(2'-bromophenyl)hydrazinylidene]methyl}quinoline [ No CAS ]
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