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[ CAS No. 53112-33-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 53112-33-7
Chemical Structure| 53112-33-7
Chemical Structure| 53112-33-7
Structure of 53112-33-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53112-33-7 ]

CAS No. :53112-33-7 MDL No. :MFCD00267618
Formula : C10H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :ZNQJFIFFHMOZQQ-UHFFFAOYSA-N
M.W : 183.68 Pubchem ID :45259959
Synonyms :

Calculated chemistry of [ 53112-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.65
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.192 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.906 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.216 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 53112-33-7 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53112-33-7 ]

* 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 [ 53112-33-7 ]

[ 53112-33-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 91-21-4 ]
  • [ 53112-33-7 ]
YieldReaction ConditionsOperation in experiment
95% Stage #1: methanol; 1,2,3,4-tetrahydroisoquinoline With Ag/TiO2 at 25℃; for 10h; UV-irradiation; Stage #2: With hydrogenchloride In diethyl ether at 25℃; for 12h;
  • 2
  • C10H11ClN(1+)*Cl(1-) [ No CAS ]
  • [ 53112-33-7 ]
YieldReaction ConditionsOperation in experiment
75.5 mg With hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide In chloroform at 70℃; for 48h; Autoclave;
  • 3
  • [ 1196-38-9 ]
  • [ 53112-33-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 °C / Sealed tube 1.2: 1 h / 20 - 80 °C / Sealed tube 2.1: tris(2,6-difluorophenyl)borane triethylphosphine oxide; oxalyl dichloride / chloroform / Sealed tube; Inert atmosphere; Glovebox 3.1: hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide / chloroform / 48 h / 70 °C / 60006 Torr / Autoclave
  • 4
  • [ 6772-65-2 ]
  • [ 53112-33-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tris(2,6-difluorophenyl)borane triethylphosphine oxide; oxalyl dichloride / chloroform / Sealed tube; Inert atmosphere; Glovebox 2: hydrogen; tris(2,6-difluorophenyl)borane triethylphosphine oxide / chloroform / 48 h / 70 °C / 60006 Torr / Autoclave
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