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[ CAS No. 1161-13-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1161-13-3
Chemical Structure| 1161-13-3
Structure of 1161-13-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1161-13-3 ]

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Product Details of [ 1161-13-3 ]

CAS No. :1161-13-3 MDL No. :MFCD00020418
Formula : C17H17NO4 Boiling Point : -
Linear Structure Formula :C6H5CH2OC(O)NHCH(CH2C6H5)C(O)OH InChI Key :RRONHWAVOYADJL-HNNXBMFYSA-N
M.W : 299.32 Pubchem ID :70878
Synonyms :
Chemical Name :Z-Phe-OH

Calculated chemistry of [ 1161-13-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.37
TPSA : 75.63 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.345 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.122 mg/ml ; 0.000406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00398 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 1161-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1161-13-3 ]

* 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 [ 1161-13-3 ]

[ 1161-13-3 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1161-13-3 ]
  • [ 4089-07-0 ]
  • [ 3392-15-2 ]
  • 2
  • [ 1161-13-3 ]
  • paraformaldehyde [ No CAS ]
  • [ 15099-85-1 ]
  • 3
  • [ 1161-13-3 ]
  • [ 2886-33-1 ]
  • [ 22828-04-2 ]
  • 4
  • C66H63ClN3O11Pol [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 71989-14-5 ]
  • [ 71989-35-0 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 146346-81-8 ]
  • Fmoc-Tyr-(Pen) [ No CAS ]
  • Z-Phe-Ala-Thr(tBu)-Met-Arg(Tos)-Tyr(Pen)-Pro-Ser(TBS)-Asi-Ser(Bzl)-Asp-Glu(OcHx)-OBzl [ No CAS ]
  • Z-Phe-Ala-Thr(tBu)-Met-Arg(Tos)-Tyr(Pen)-Pro-Ser(TBS)-Asp(OtBu)-Ser(Bzl)-Asp-Glu(OcHx)-OBzl [ No CAS ]
  • 5
  • C56H52ClN2O9Pol [ No CAS ]
  • C29H31NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-33-8 ]
  • [ 71989-14-5 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 146346-81-8 ]
  • [ 1240360-62-6 ]
  • 6
  • C56H52ClN2O9Pol [ No CAS ]
  • C29H31NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-33-8 ]
  • [ 71989-14-5 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 146346-81-8 ]
  • C114H161N15O27S2Si [ No CAS ]
  • 7
  • C56H52ClN2O9Pol [ No CAS ]
  • C29H31NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-14-5 ]
  • [ 71989-35-0 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 146346-81-8 ]
  • [ 1159428-66-6 ]
  • 8
  • C56H52ClN2O9Pol [ No CAS ]
  • C29H31NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-33-8 ]
  • [ 71989-14-5 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 146346-81-8 ]
  • C111H157N15O27S2Si [ No CAS ]
  • 9
  • C56H52ClN2O9Pol [ No CAS ]
  • C31H25Cl2NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-14-5 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 162558-25-0 ]
  • [ 188970-92-5 ]
  • [ 1240360-63-7 ]
  • 10
  • C42H37ClNO6Pol [ No CAS ]
  • C29H31NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-33-8 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 146346-82-9 ]
  • [ 146982-24-3 ]
  • [ 1240360-55-7 ]
  • 11
  • C26H22NO6Pol [ No CAS ]
  • C31H25Cl2NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-35-0 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • C88H106Cl2N12O19S2 [ No CAS ]
  • 12
  • [ 68858-20-8 ]
  • [ 35661-60-0 ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • N-(9-fluorenylmethoxycarbonyl)-(L)-5-hydroxy-norvaline-1-allyl ester [ No CAS ]
  • [ 73731-37-0 ]
  • [ 77128-73-5 ]
  • C55H76N8O12 [ No CAS ]
  • 13
  • [ 1161-13-3 ]
  • [ 108511-97-3 ]
  • benzyl (S)-(1-(isoxazol-4-ylamino)-1-oxo-3-phenylpropan-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% General procedure: N-protected amino acid was dissolved in dichloromethane (DCM). 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (EDC.HCl, 1.3 eq.) and hydroxybenzotriazole (HOBt ·xH2O, 1.3 eq.) were added at 0 °C and the mixture was stirred for 50 min, after which thecorresponding amine (1.3 eq.) and N,N-Diisopropylethylamine (DIPEA, 1.3 eq.) were added at 0°C. After stirring overnight, the mixture was washed with a 5percent potassium sulfate solution(KHSO4), a 5percent sodium bicarbonate solution (NaHCO3) and with water. After drying over sodiumsulfate (Na2SO4) and evaporation of the solvent, the residue was purified via columnchromatography.
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