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[ CAS No. 7505-81-9 ] {[proInfo.proName]}

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Chemical Structure| 7505-81-9
Chemical Structure| 7505-81-9
Structure of 7505-81-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7505-81-9 ]

CAS No. :7505-81-9 MDL No. :MFCD00025469
Formula : C8H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :KTDNXQLRLSPQOK-UHFFFAOYSA-N
M.W : 150.18 Pubchem ID :101222
Synonyms :

Calculated chemistry of [ 7505-81-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.84
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.16 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 1.41 mg/ml ; 0.00941 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.588 mg/ml ; 0.00392 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 7505-81-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7505-81-9 ]

* 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 [ 7505-81-9 ]
  • Downstream synthetic route of [ 7505-81-9 ]

[ 7505-81-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7505-81-9 ]
  • [ 541-41-3 ]
  • [ 604-50-2 ]
Reference: [1] Organic Mass Spectrometry, 1988, vol. 23, p. 816 - 820
[2] Journal of the American Chemical Society, 1954, vol. 76, p. 2459,2461
  • 2
  • [ 7505-81-9 ]
  • [ 57-13-6 ]
  • [ 604-50-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1889, vol. <2> 39, p. 142
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