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[ CAS No. 73075-45-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73075-45-3
Chemical Structure| 73075-45-3
Structure of 73075-45-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73075-45-3 ]

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Product Details of [ 73075-45-3 ]

CAS No. :73075-45-3 MDL No. :MFCD08461076
Formula : C9H11Cl2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :OGIAIXMUSSACDB-UHFFFAOYSA-N
M.W : 204.10 Pubchem ID :12595070
Synonyms :

Calculated chemistry of [ 73075-45-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.76
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.126 mg/ml ; 0.00062 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.449 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0265 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 73075-45-3 ]

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

Application In Synthesis of [ 73075-45-3 ]

* 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.

  • Downstream synthetic route of [ 73075-45-3 ]

[ 73075-45-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 82771-60-6 ]
  • [ 73075-45-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In Isopropyl acetate; toluene; The corresponding hydrochloride salt was prepared by addition of a solution of hydrochloric acid gas in isopropyl acetate to the solution of the base (27) in toluene followed by filtration. IR (film): nu?=?3483, 1591, 1486?cm-1. 1H NMR (600?MHz, CD3OD): 7.30 (dd, J?=?8.1, 2.2?Hz, 1H), 7.29 (br s, 1H), 7.25 (d, J?=?8.1?Hz, 1H), 4.35 (br s, 2H), 3.50 (t, J?=?6.4?Hz, 2H), 3.10 (br t, J?=?6.4?Hz, 2H). 13C NMR (150?MHz, CD3OD): 133.7, 131.8, 131.5, 131.3, 129.3, 127.7, 45.4, 42.7, 25.6. HRMS calcd. for C9H11ClN+ ([M+H]+): 168.0575, found: 168.0578.
  • 2
  • [ 73075-45-3 ]
  • [ 60518-41-4 ]
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Technical Information

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