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[ CAS No. 611-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 611-98-3
Chemical Structure| 611-98-3
Structure of 611-98-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 611-98-3 ]

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Product Details of [ 611-98-3 ]

CAS No. :611-98-3 MDL No. :MFCD00038138
Formula : C13H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZLSMCQSGRWNEGX-UHFFFAOYSA-N
M.W : 212.25 Pubchem ID :69149
Synonyms :

Calculated chemistry of [ 611-98-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.13
TPSA : 69.11 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.211 mg/ml ; 0.000994 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0953 mg/ml ; 0.000449 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.015 mg/ml ; 0.0000705 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 611-98-3 ]

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 [ 611-98-3 ]

* 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 [ 611-98-3 ]
  • Downstream synthetic route of [ 611-98-3 ]

[ 611-98-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 611-98-3 ]
  • [ 134521-16-7 ]
Reference: [1] Journal of the Chemical Society, 1942, p. 103,107
  • 2
  • [ 548-62-9 ]
  • [ 150-75-4 ]
  • [ 81260-56-2 ]
  • [ 619-60-3 ]
  • [ 611-98-3 ]
  • [ 3708-39-2 ]
  • [ 81260-55-1 ]
  • [ 123-30-8 ]
  • [ 71143-08-3 ]
  • [ 569-61-9 ]
  • [ 90-94-8 ]
  • [ 5809-25-6 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 86, p. 82743 - 82758
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