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[ CAS No. 1173206-71-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1173206-71-7
Chemical Structure| 1173206-71-7
Chemical Structure| 1173206-71-7
Structure of 1173206-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1173206-71-7 ]

CAS No. :1173206-71-7 MDL No. :MFCD11101335
Formula : C9H19ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XJTMMJUCRQWXCE-UHFFFAOYSA-N
M.W : 222.71 Pubchem ID :45072199
Synonyms :

Calculated chemistry of [ 1173206-71-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.46
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 5.77 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 3.91 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 38.4 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 1173206-71-7 ]

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 [ 1173206-71-7 ]

* 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.

  • Upstream synthesis route of [ 1173206-71-7 ]
  • Downstream synthetic route of [ 1173206-71-7 ]

[ 1173206-71-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 325775-44-8 ]
  • [ 1173206-71-7 ]
YieldReaction ConditionsOperation in experiment
18 g With hydrogenchloride In ethanol; water To a solution of l-Boc-3-(aminomethyl)-azetidine (15.5 g, 82.9 mmol) in EtOH (250 mL) was slowly added aq. HCl (1.0 M, 83 mL). The solvent was removed in vacuo at 38 °C, providing the hydrochloride salt of the amine as a white solid (18.0 g).
18 g With hydrogenchloride In ethanol; water To a solution of l-Boc-3-(aminomethyl)-azetidine (15.5 g, 82.9 mmol) in EtOH (250 mL) was slowly added aq. HC1 (1.0 M, 83 mL). The solvent was removed in vacuo at 38 °C, providing the hydrochloride salt of the amine as a white solid (18.0 g).
Reference: [1] Patent: WO2013/36665, 2013, A1, . Location in patent: Paragraph 00173
[2] Patent: WO2013/36669, 2013, A1, . Location in patent: Paragraph 00266
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