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[ CAS No. 1791-13-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1791-13-5
Chemical Structure| 1791-13-5
Structure of 1791-13-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1791-13-5 ]

CAS No. :1791-13-5 MDL No. :MFCD00034851
Formula : C12H24ClNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GVLZIMQSYQDAHB-QRPNPIFTSA-N
M.W : 281.78 Pubchem ID :13768146
Synonyms :
Chemical Name :(S)-Di-tert-butyl 2-aminosuccinate hydrochloride

Calculated chemistry of [ 1791-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.12
TPSA : 78.62 ?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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.49 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.223 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 4.68 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.05

Safety of [ 1791-13-5 ]

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

Application In Synthesis of [ 1791-13-5 ]

* 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 [ 1791-13-5 ]

[ 1791-13-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 5891-45-2 ]
  • [ 1791-13-5 ]
  • [ 700341-12-4 ]
  • 2
  • [ 5891-45-2 ]
  • [ 1791-13-5 ]
  • [ 103777-98-6 ]
  • 3
  • [ 5891-45-2 ]
  • [ 1791-13-5 ]
  • N-(N-Benzyloxycarbonyl-L-γ-glutamyl)-L-asparaginsaeure [ No CAS ]
  • 4
  • [ 3978-80-1 ]
  • [ 1791-13-5 ]
  • [ 87085-11-8 ]
  • 5
  • [ 1791-13-5 ]
  • tetrakis(p-chloroformylphenyl)porphyrin [ No CAS ]
  • (S)-2-(4-{(1Z,4Z,9Z,15Z)-10,15,20-Tris-[4-((S)-1,2-bis-tert-butoxycarbonyl-ethylcarbamoyl)-phenyl]-porphyrin-5-yl}-benzoylamino)-succinic acid di-tert-butyl ester [ No CAS ]
  • 6
  • [ 28990-85-4 ]
  • [ 1791-13-5 ]
  • L-pyroglutamyl-L-aspartic acid di-tert-butyl ester [ No CAS ]
  • 7
  • [ 35737-10-1 ]
  • [ 1791-13-5 ]
  • [ 309920-76-1 ]
  • 10
  • [ 1791-13-5 ]
  • [ 309920-79-4 ]
  • 11
  • [ 1791-13-5 ]
  • [ 108035-05-8 ]
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