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[ CAS No. 84348-38-9 ] {[proInfo.proName]}

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Chemical Structure| 84348-38-9
Chemical Structure| 84348-38-9
Structure of 84348-38-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84348-38-9 ]

CAS No. :84348-38-9 MDL No. :MFCD01861787
Formula : C11H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ULLGRIBXGPATMA-QMMMGPOBSA-N
M.W : 227.26 Pubchem ID :21727417
Synonyms :
Chemical Name :(S)-1-(tert-Butoxycarbonyl)-4-methylenepyrrolidine-2-carboxylic acid

Calculated chemistry of [ 84348-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.64
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.7
TPSA : 66.84 ?2

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) : 2.18
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.64
Solubility : 5.2 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 2.1 mg/ml ; 0.00925 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.76
Solubility : 39.3 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.14

Safety of [ 84348-38-9 ]

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

Application In Synthesis of [ 84348-38-9 ]

* 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 [ 84348-38-9 ]

[ 84348-38-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 25185-95-9 ]
  • [ 84348-38-9 ]
  • 3-(2,6-dichloro-phenyl)-1-oxa-2,7-diaza-spiro[4.4]non-2-ene-7,8-dicarboxylic acid 7-<i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [ 84348-38-9 ]
  • [ 364750-81-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;palladium 10% on activated carbon; In isopropyl alcohol; under 760.051 Torr; for 18h; A solution of (S)-l-(tert-butoxycarbonyl)-4-methylenepyrrolidine-2- carboxylic acid Example M.4b (4 g, 17.60 mmol) in 2-propanol (10 mL) was added to a nitrogen purged suspension of 10percent palladium on carbon (936 mg) in 2-propanol(240 mL) and the flask was charged with hydrogen gas (1 atm). After being stirred18, the catalyst was removed by filtration over celite and the filtrate concentrated.LC analysis showed the sample contained -14percent of the trans isomer, andrecrytallization from toluene enriched the cis isomer, Example M.4c, to 96percent purity (16: 1). 1H NMR (500 MHz, MeOD) delta ppm 4.21 - 4.17 (m, 1H), 3.76 - 3.67 (m,1H), 2.96 - 2.92 (m, 1H), 2.49 - 2.46 (m, 1H), 2.30 - 2.29 (m, 1H), 1.59 - 1.51 (m,1H), 1.47 / 1.43 (m, 9H), 1.10 -1.06 (m, 3H).
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