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[ CAS No. 68327-11-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 68327-11-7
Chemical Structure| 68327-11-7
Chemical Structure| 68327-11-7
Structure of 68327-11-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68327-11-7 ]

CAS No. :68327-11-7 MDL No. :MFCD09834692
Formula : C5H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZFSXKSSWYSZPGQ-TYSVMGFPSA-N
M.W : 137.61 Pubchem ID :12886906
Synonyms :

Calculated chemistry of [ 68327-11-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.87
TPSA : 46.25 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 16.1 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 16.7 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.2
Solubility : 220.0 mg/ml ; 1.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 68327-11-7 ]

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 [ 68327-11-7 ]

* 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 [ 68327-11-7 ]
  • Downstream synthetic route of [ 68327-11-7 ]

[ 68327-11-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 672310-36-0 ]
  • [ 68327-11-7 ]
YieldReaction ConditionsOperation in experiment
79.2%
Stage #1: With hydrogen In methanol at 50℃; for 3 h;
Stage #2: With hydrogenchloride In methanol; water
To a 100-mL autoclave were added 15 g (70.7 mmol) of (R,R)-2-benzyloxycarbonylaminocyclopentanol and 0.3 g of 5percent palladium-carbon, then 45 mL of degassed methanol were added thereto in a nitrogen atmosphere and the mixture was stirred at 50°C for 3 hours under 2 MPa of hydrogen pressure. The palladium-carbon was filtered off using Celite and concentrated hydrochloric acid was added to filtrate until the pH reached 3. The aqueous layer was concentrated to give 7.9 g of the title compound (hydrochloride). The yield was 79.2percent
70%
Stage #1: With potassium trimethylsilonate In tetrahydrofuran at 70℃; for 1 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water
Synthesis of (R,R)-2-aminocyclopentanol hydrochloride To a 30-mL flask were added 1 g (4.25 mmol) of (R,R)-2-benzyloxycarbonylaminocyclopentanol, 1.8 g (1.40 mmol) of potassium trimethylsilanolate (KOSiMe3) and 5 mL of tetrahydrofuran followed by stirring at 70°C for 3 hours. Methanol (5 mL) was added thereto and concentrated hydrochloric acid was added to filtrate until the pH reached 3. After evaporating the solvent, methanol was added thereto, the insoluble matters were filtered off and methanol was evaporated to give 0.40 g of the title compound (hydrochloride). The yield was 70.0percent
Reference: [1] Patent: EP1398310, 2004, A1, . Location in patent: Page 17
[2] Patent: EP1398310, 2004, A1, . Location in patent: Page 17
  • 2
  • [ 454170-16-2 ]
  • [ 68327-11-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 3, p. 947 - 964
  • 3
  • [ 930-45-0 ]
  • [ 68327-11-7 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 12, p. 2895 - 2897
  • 4
  • [ 285-67-6 ]
  • [ 68327-11-7 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 12, p. 2895 - 2897
  • 5
  • [ 1186017-97-9 ]
  • [ 68327-11-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 3, p. 947 - 964
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