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[ CAS No. 54-12-6 ] {[proInfo.proName]}

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Chemical Structure| 54-12-6
Chemical Structure| 54-12-6
Structure of 54-12-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54-12-6 ]

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Product Details of [ 54-12-6 ]

CAS No. :54-12-6 MDL No. :MFCD00064339
Formula : C11H12N2O2 Boiling Point : -
Linear Structure Formula :C8H5NHCH2CHNH2CO2H InChI Key :QIVBCDIJIAJPQS-UHFFFAOYSA-N
M.W : 204.23 Pubchem ID :1148
Synonyms :
(±)-Tryptophan;NSC 13118;(R,S)-Tryptophan
Chemical Name :2-Amino-3-(1H-indol-3-yl)propanoic acid

Calculated chemistry of [ 54-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 57.36
TPSA : 79.11 ?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) : -8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : -1.06
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 42.2 mg/ml ; 0.207 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 158.0 mg/ml ; 0.772 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.357 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 54-12-6 ]

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 [ 54-12-6 ]

* 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 [ 54-12-6 ]

[ 54-12-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 64-18-6 ]
  • [ 54-12-6 ]
  • [ 16108-03-5 ]
  • 2
  • nickel(II) nitrate hexahydrate [ No CAS ]
  • [ 96293-17-3 ]
  • [ 54-12-6 ]
  • [Ni(C6H5CN(CH(CH2C8H6N)CO2)C6H4NC(O)CHC3H6N(CH2C6H5))] [ No CAS ]
  • [Ni(C6H5CN(CH(CH2C8H6N)CO2)C6H4NC(O)CHC3H6N(CH2C6H5))]*1.5C6H6 [ No CAS ]
  • 3
  • [ 64-17-5 ]
  • [ 54-12-6 ]
  • [ 6519-67-1 ]
  • 4
  • methoxytryptophane [ No CAS ]
  • [ 54-12-6 ]
  • [ 406938-53-2 ]
YieldReaction ConditionsOperation in experiment
With LiOH; trifluoroacetic acid; In tetrahydrofuran; methanol; dichloromethane; toluene; Synthesis of Cbz-protected methoxytryptophane 10 Trifluoroacetic acid (0.5 mL) was added dropwise to a solution of methoxytryptophane 9 (95 mg, 0.20 mmol) in dichloromethane (4 mL) at 0 C. The reaction mixture was stirred for 3.5 hours at room temperature. The solution was concentrated by co-evaporation with toluene (3 x 5 mL) and the resulting deprotected tryptophane was used directly in the next step. A 0.5 N aqueous solution of LiOH (0.8 mL, 0.4 mmol) was added to a solution of the deprotected tryptophane in tetrahydrofurane/methanol/water (7:1.3:4 mL) at 0 C. The reaction mixture was warmed to room temperature and stirred for 2 hours. The solution was partitioned between 0.1 N aqueous HCl (15 mL) and dichloromethane (15 mL). The aqueous layer was extracted with dichloromethane (2 x 15 mL) and the organic layers were combined, dried (Na2SO4) and concentrated. The residue was purified by column chromatography (dichloromethane with a gradient of 1 to 5% methanol) to give 51 mg of Cbz-protected methoxytryptophane 10 as a white solid (0.14 mmol, 70%, 2 steps). Rf = 0.27 (Ethyl acetate /n-hexane 3:1, with 1% acetic acid);
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[ 54-12-6 ]

Chemical Structure| 164794-85-8

A1537125[ 164794-85-8 ]

2-Amino-3-(1H-indol-3-yl)propanoic acid-α-13C

Reason: Stable Isotope

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