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[ CAS No. 64205-92-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64205-92-1
Chemical Structure| 64205-92-1
Structure of 64205-92-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 64205-92-1 ]

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Product Details of [ 64205-92-1 ]

CAS No. :64205-92-1 MDL No. :MFCD03426388
Formula : C3H6N2O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :JTRHTNVGGLWMFV-UHFFFAOYSA-N
M.W : 150.16 Pubchem ID :274561
Synonyms :

Calculated chemistry of [ 64205-92-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.68
TPSA : 87.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.73
Log Po/w (XLOGP3) : -1.6
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : -1.5
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : -0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.3
Solubility : 302.0 mg/ml ; 2.01 mol/l
Class : Highly soluble
Log S (Ali) : 0.28
Solubility : 286.0 mg/ml ; 1.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.13
Solubility : 112.0 mg/ml ; 0.746 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.49

Safety of [ 64205-92-1 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 64205-92-1 ]

* 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 [ 64205-92-1 ]

[ 64205-92-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14150-94-8 ]
  • [ 110-17-8 ]
  • [ 10458-14-7 ]
  • [ 64205-92-1 ]
  • [ 214698-69-8 ]
YieldReaction ConditionsOperation in experiment
Pd-C; In methanol; methanolic ammonia; ethanol; 2-methyl-propan-1-ol; chloroform; Example 15 (5R),(8S)-2-(5,6,7,8-Tetrahydro-8-isopropyl-5-methyl-quinolin-3-yl)amino-2-imidazoline (5R), (8S)-3-Amino-5,6,7,8-tetrahydro-8-isopropyl-5-methylquinoline. (-)-Menthone (390 mg, 2.53 mm(1) was mixed with 1-methyl-3,5-dinitro-2-pyridone (500 mg, 2.51 mmol) in 1M methanolic ammonia (50 mL, 50 mmol) and heated at reflux overnight. The solvent was evaporated off and the residue was dissolved in CHCl3 and flash chromatographed over silica gel (37 g) eluding with EtOAc/hexane (1:20) to afford a colorless oil (248 mg, 1.06 mmol). It was dissolved in MeOH (5 mL), treated with 10% Pd-C (27 mg) and hydrogenated at 1 atm for 2 h. Filtration through Celite gave a pale yellow solid (207 mg). It was partitioned between CH2 Cl2 and 2N HCl. The organic layer was further extracted with 2N HCl before the aqueous layer was basined with Na2 CO3 solution and extracted with CH2 Cl2 to afford a white solid (123 mg, 24% yield). (5R), (8S)-2-(5,6,7,8-Tetrahydro-8-isopropy-5-methyl-quinolin-3-yl)amino-2-imidazoline. The above amine (119 mg, 0.58 mmol) was mixed with 2-imidazolinesulfonic acid (180 mg, 1.20 mmol) in isobutyl alcohol (5 mL) aid heated at reflux for 2 days. The solvent was evaporated off to give a residue which was dissolved in CHCl3 and flash chromatographed over silica gel (17 g) eluding with EtOAc/MeOH/Et3 N (20:3:1) to afford a white solid (129 mg, 81% yield). It was dissolved in EtOH and reated with fumaric acid (110 mg) in EtOH. Upon addition of ether and refrigeration, the solution gave white crystals (43 mg): mp 151-154 C. Anal. Calcd. for C16 H24 N4.1.6C4 H4 O4: C, 58.73; H, 6.69; N, 12.23. Found: C, 58.41; H, 7.04; N, 12.24.
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Related Functional Groups of
[ 64205-92-1 ]

Sulfonic Acids

Chemical Structure| 1184-90-3

[ 1184-90-3 ]

Amino(imino)methanesulfonic acid

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