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[ CAS No. 172695-33-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 172695-33-9
Chemical Structure| 172695-33-9
Structure of 172695-33-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 172695-33-9 ]

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Product Details of [ 172695-33-9 ]

CAS No. :172695-33-9 MDL No. :MFCD01862853
Formula : C21H23NO4 Boiling Point : -
Linear Structure Formula :C15H11O2NHCH(C3H7)CH2COOH InChI Key :KFDMTAMWOIQTOB-LJQANCHMSA-N
M.W : 353.41 Pubchem ID :2761560
Synonyms :

Calculated chemistry of [ 172695-33-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 99.59
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0164 mg/ml ; 0.0000464 mol/l
Class : Moderately soluble
Log S (Ali) : -5.24
Solubility : 0.00204 mg/ml ; 0.00000578 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000689 mg/ml ; 0.00000195 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.88

Safety of [ 172695-33-9 ]

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 [ 172695-33-9 ]

* 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 [ 172695-33-9 ]

[ 172695-33-9 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 193954-28-8 ]
  • (R)-β3-homovalyl-(S)-β3-homoalanyl-(S)-β3-homoleucyl-(S)-β3-homophenylalanyl-(R)-β3-homovalyl-(S)-β3-homoalanyl-(S)-β3-homoleucine [ No CAS ]
  • 2
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193954-28-8 ]
  • (S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxyphenyl)butyric acid [ No CAS ]
  • (S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butyryl-Wang resin [ No CAS ]
  • C80H130FN15O19 [ No CAS ]
  • 3
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 193954-28-8 ]
  • [ 209252-17-5 ]
  • [ 193954-27-7 ]
  • [ 203854-47-1 ]
  • Boc-β3-HCys(Trt)-OH [ No CAS ]
  • CF3CO2H*H2N-β(3)hCys-β(3)hAla-β(3)hLeu-β(3)hLys-β(3)hLeu-β(3)hPhe-β(3)hAsp-β(3)hVal-β(3)hPhe-β(3)hLys-β(3)hAla-β(3)hIle-β(3)hAsp-OH [ No CAS ]
  • 4
  • C25H28NO5Pol [ No CAS ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 203854-49-3 ]
  • 6-amino-3-(9<i>H</i>-fluoren-9-ylmethoxycarbonylamino)-hexanoic acid [ No CAS ]
  • [ 1147129-84-7 ]
  • 5
  • [ 1135148-98-9 ]
  • [ 108-24-7 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 1188890-05-2 ]
  • 6
  • [ 1135148-98-9 ]
  • [ 108-24-7 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 1188890-10-9 ]
  • 7
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • (R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-methyl-hexanoic acid [ No CAS ]
  • [ 193887-44-4 ]
  • C36H64N6O9 [ No CAS ]
  • 8
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • (R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-methyl-hexanoic acid [ No CAS ]
  • [ 193887-44-4 ]
  • C38H68N6O9 [ No CAS ]
  • 9
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • (S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxyphenyl)butyric acid [ No CAS ]
  • [ 1188890-03-0 ]
  • 10
  • [ 1135148-98-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • (S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxyphenyl)butyric acid [ No CAS ]
  • [ 1188890-08-5 ]
  • 11
  • [ 882847-34-9 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193954-27-7 ]
  • [ 203854-51-7 ]
  • [ 203854-47-1 ]
  • [ 219967-69-8 ]
  • [ 1207335-59-8 ]
  • 12
  • [ 125686-90-0 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 209252-17-5 ]
  • [ 193954-27-7 ]
  • [ 203854-51-7 ]
  • [ 203854-49-3 ]
  • [ 203854-47-1 ]
  • [ 1207335-44-1 ]
  • 13
  • [ 108-24-7 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193954-27-7 ]
  • [ 203854-51-7 ]
  • [ 203854-47-1 ]
  • [ 219967-69-8 ]
  • [ 1207335-57-6 ]
  • 14
  • [ 35661-38-2 ]
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 35737-15-6 ]
  • [ 94744-50-0 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193887-44-4 ]
  • [ 193954-27-7 ]
  • [ 203854-49-3 ]
  • [ 203854-47-1 ]
  • N-FMOC-O-tert-butyl-D-threonine [ No CAS ]
  • H-(R)-β3hVal-(S)-β3hGlu-(S)-β3hLeu-(S)-β3hAla-(S)-β3hLys-(R)-β3hIle-(R)-Phe-(R)-Ser-(R)-Leu-Aib-(R)-Trp-(R)-Thr-(R)-Ala-NH2 [ No CAS ]
  • 15
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • [ 193954-27-7 ]
  • [ 203854-51-7 ]
  • [ 203854-47-1 ]
  • [ 219967-69-8 ]
  • [ 1207335-42-9 ]
  • 16
  • [ 68858-20-8 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 71989-33-8 ]
  • [ 71989-14-5 ]
  • [ 71989-38-3 ]
  • [ 71989-26-9 ]
  • [ 71989-35-0 ]
  • [ 132388-59-1 ]
  • [ 172695-33-9 ]
  • [ 193954-26-6 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • VSADPSR-(β3-HVal)-NAYKS-(β3-HAla)-DSRVNST [ No CAS ]
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