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Chemistry
Heterocyclic Building Blocks
Quinolines
4-Chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Quinolines
Chlorides Amides Aldehydes

[ CAS No. 96600-76-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96600-76-9
Chemical Structure| 96600-76-9
Structure of 96600-76-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 96600-76-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 96600-76-9 ]

SDS Specification
Alternatived Products of [ 96600-76-9 ]

Product Details of [ 96600-76-9 ]

CAS No. :96600-76-9 MDL No. :MFCD00204024
Formula : C11H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HXFNBXZHPBNABA-UHFFFAOYSA-N
M.W : 221.64 Pubchem ID :2784050
Synonyms :

Calculated chemistry of [ 96600-76-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.87
TPSA : 39.07 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.542 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 2.38 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0401 mg/ml ; 0.000181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 96600-76-9 ]

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

Application In Synthesis of [ 96600-76-9 ]

* 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 [ 96600-76-9 ]
  • Downstream synthetic route of [ 96600-76-9 ]

[ 96600-76-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 59856-28-9 ]
  • [ 96600-76-9 ]
Reference： [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 128 - 134
[2] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 128 - 134
[3] Liebigs Annalen der Chemie, 1991, # 4, p. 401 - 403
  • 2
  • [ 132911-16-1 ]
  • [ 96600-76-9 ]
Reference： [1] Liebigs Annalen der Chemie, 1991, # 4, p. 401 - 403
[2] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 128 - 134
  • 3
  • [ 1677-46-9 ]
  • [ 96600-76-9 ]
Reference： [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 128 - 134
[2] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 128 - 134
[3] Liebigs Annalen der Chemie, 1991, # 4, p. 401 - 403
[4] Liebigs Annalen der Chemie, 1991, # 4, p. 401 - 403
  • 4
  • [ 132911-20-7 ]
  • [ 96600-76-9 ]
Reference： [1] Liebigs Annalen der Chemie, 1991, # 4, p. 401 - 403
  • 5
  • [ 65740-49-0 ]
  • [ 96600-76-9 ]
Reference： [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 2, p. 128 - 134
[2] Liebigs Annalen der Chemie, 1991, # 4, p. 401 - 403
  • 6
  • [ 1677-46-9 ]
  • [ 68-12-2 ]
  • [ 32262-17-2 ]
  • [ 96600-76-9 ]
Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 62 - 66

Tags: 96600-76-9 synthesis path| 96600-76-9 SDS| 96600-76-9 COA| 96600-76-9 purity| 96600-76-9 application| 96600-76-9 NMR| 96600-76-9 COA| 96600-76-9 structure

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