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Chemistry
Organic Building Blocks
Carboxylic Acids
cis-6-Aminocyclohex-3-enecarboxylic acid hydrochloride
Chemistry
Life Science
Organic Building Blocks
Amino Acids
Carboxylic Acids
Aliphatic Cyclic Hydrocarbons Amino Acid Derivatives Alkenes

[ CAS No. 57266-56-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 57266-56-5
Chemical Structure| 57266-56-5
Structure of 57266-56-5 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 57266-56-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 57266-56-5 ]

Product Details of [ 57266-56-5 ]

CAS No. :57266-56-5 MDL No. :MFCD05863558
Formula : C7H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HZJHDHWPTTVQSN-IBTYICNHSA-N
M.W : 177.63 Pubchem ID :2734694
Synonyms :

Calculated chemistry of [ 57266-56-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.62
TPSA : 63.32 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) : -8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.89
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.31
Solubility : 86.1 mg/ml ; 0.485 mol/l
Class : Very soluble
Log S (Ali) : 0.04
Solubility : 196.0 mg/ml ; 1.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.39
Solubility : 440.0 mg/ml ; 2.48 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.31

Safety of [ 57266-56-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57266-56-5 ]

* 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 [ 57266-56-5 ]

[ 57266-56-5 ] Synthesis Path-Downstream   1~15

  • 1
  • trimethylsilyl cis-2-isocyanato-4-cyclohex-1-ene carboxylate [ No CAS ]
  • [ 57266-56-5 ]
YieldReaction ConditionsOperation in experiment
90%
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 2
  • [ 57266-56-5 ]
  • (±)-cis-2-aminocyclohexane-1-carboxylic acid hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With hydrogen In methanol at 19.9℃;
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 3
  • ethyl cis-(2-aminocyclohex-4-ene)-1-carboxylate [ No CAS ]
  • [ 57266-56-5 ]
YieldReaction ConditionsOperation in experiment
472 mg With hydrogenchloride for 4h; Heating;
Reference： [1]Forro, Eniko; Fueloep, Ferenc [Chemistry - A European Journal, 2007, vol. 13, # 22, p. 6397 - 6401]
  • 4
  • [ 57266-56-5 ]
  • cis-1-amino-2-methylaminomethylcyclohexane [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 86 percent / H2 / Adam's PtO2 / methanol / 19.9 °C / 760 Torr 2: 94 percent 3: 84 percent 4: 53 percent / sodium / liquid ammonia 5: 80 percent
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 5
  • [ 57266-56-5 ]
  • [ 54867-17-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 86 percent / H2 / Adam's PtO2 / methanol / 19.9 °C / 760 Torr 2: 94 percent 3: 84 percent 4: 53 percent / sodium / liquid ammonia
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 6
  • [ 57266-56-5 ]
  • cis-decahydro-3-methylquinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 86 percent / H2 / Adam's PtO2 / methanol / 19.9 °C / 760 Torr 2: 94 percent 3: 84 percent 4: 53 percent / sodium / liquid ammonia 5: 55 percent / KOH / H2O / 48 h / Ambient temperature
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 7
  • [ 57266-56-5 ]
  • [ 118488-72-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 86 percent / H2 / Adam's PtO2 / methanol / 19.9 °C / 760 Torr 2: 94 percent 3: 84 percent 4: 53 percent / sodium / liquid ammonia 5: 80 percent 6: 60 percent / 2.) KOH / H2O / 1.) rt., 2 d; 2.) 0 deg C
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 8
  • [ 57266-56-5 ]
  • (+/-)-cis-2-(toluene-4-sulfonylamino)-cyclohexane carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 86 percent / H2 / Adam's PtO2 / methanol / 19.9 °C / 760 Torr 2: 94 percent
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 9
  • [ 57266-56-5 ]
  • [ 54867-11-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 86 percent / H2 / Adam's PtO2 / methanol / 19.9 °C / 760 Torr 2: 94 percent 3: 84 percent
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 10
  • [ 935-79-5 ]
  • [ 57266-56-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 86 percent / dioxane / 1., 25-80 deg C, 2 h; 2.) boiling, 10 min 2: 90 percent
Reference： [1]Booth, Harold; Khedhair, Khedhair A.; Al-Shirayda, Hatif A. R. Y. [Tetrahedron, 1988, vol. 44, # 5, p. 1465 - 1476]
  • 11
  • 8-oxo-7-azabicyclo<4.2.0>oct-2-ene [ No CAS ]
  • [ 57266-56-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water Reflux;
Reference： [1]Ekmekci, Zeynep; Balci, Metin [European Journal of Organic Chemistry, 2012, # 26, p. 4988 - 4995]
  • 12
  • [ 1165952-92-0 ]
  • [ 57266-56-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: hydrogenchloride; water / Reflux
Reference： [1]Ekmekci, Zeynep; Balci, Metin [European Journal of Organic Chemistry, 2012, # 26, p. 4988 - 4995]
  • 13
  • [ 57266-56-5 ]
  • C10H14N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydroxide / tetrahydrofuran; water / 0.5 h 1.2: 4.17 h / 0 °C 2.1: sodium azide / water; acetone / 1 h / 0 °C
Reference： [1]Ekmekci, Zeynep; Balci, Metin [European Journal of Organic Chemistry, 2012, # 26, p. 4988 - 4995]
  • 14
  • [ 57266-56-5 ]
  • ethyl (3aR*,7aS*)-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-benzimidazole-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydroxide / tetrahydrofuran; water / 0.5 h 1.2: 4.17 h / 0 °C 2.1: sodium azide / water; acetone / 1 h / 0 °C 3.1: benzene / Reflux
Reference： [1]Ekmekci, Zeynep; Balci, Metin [European Journal of Organic Chemistry, 2012, # 26, p. 4988 - 4995]
  • 15
  • [ 541-41-3 ]
  • [ 57266-56-5 ]
  • {(1R*,6S*)-6-[(ethoxycarbonyl)amino]cyclohex-3-en-1-yl}carbonyl ethyl carbonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% Stage #1: (1R*,6S*)-6-aminocyclohex-3-ene-1-carboxylic acid hydrochloride With sodium hydroxide In tetrahydrofuran; water for 0.5h; Stage #2: chloroformic acid ethyl ester In tetrahydrofuran; water at 0℃; for 4.16667h;
Reference： [1]Ekmekci, Zeynep; Balci, Metin [European Journal of Organic Chemistry, 2012, # 26, p. 4988 - 4995]

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