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[ CAS No. 100643-71-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100643-71-8
Chemical Structure| 100643-71-8
Structure of 100643-71-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100643-71-8 ]

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Product Details of [ 100643-71-8 ]

CAS No. :100643-71-8 MDL No. :MFCD00871949
Formula : C19H19ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JAUOIFJMECXRGI-UHFFFAOYSA-N
M.W : 310.82 Pubchem ID :124087
Synonyms :
Sch34117;Descarboethoxyloratadine;Aerius;Neoclarityn;Clarinex;NSC 675447
Chemical Name :8-Chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

Calculated chemistry of [ 100643-71-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.47
TPSA : 24.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.5
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 5.17
Consensus Log Po/w : 4.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.00307 mg/ml ; 0.00000987 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.0056 mg/ml ; 0.000018 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.38
Solubility : 0.0000129 mg/ml ; 0.0000000416 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21

Safety of [ 100643-71-8 ]

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 [ 100643-71-8 ]

* 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 [ 100643-71-8 ]

[ 100643-71-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 7151-76-0 ]
  • [ 100643-71-8 ]
  • N-{4-[4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidine-1-carbonyl]-phenyl}-methanesulfonamide [ No CAS ]
  • 2
  • [ 100643-71-8 ]
  • [ 21286-54-4 ]
  • (1R,4S)-1-[4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidine-1-sulfonylmethyl]-7,7-dimethyl-bicyclo[2.2.1]heptan-2-one [ No CAS ]
  • 3
  • [ 100643-71-8 ]
  • [ 26638-43-7 ]
  • 2-[4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidine-1-sulfonyl]-benzoic acid methyl ester [ No CAS ]
  • 4
  • [ 718608-10-7 ]
  • [ 100643-71-8 ]
  • 8-chloro-11-<1-<(6-methyl-3-pyridyl)methyl>-4-piperidylidene>-6,11-dihydro-5H-benzo<5,6>cyclohepta<1,2-b>pyridine [ No CAS ]
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