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[ CAS No. 42989-85-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42989-85-5
Chemical Structure| 42989-85-5
Structure of 42989-85-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42989-85-5 ]

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Product Citations

Product Details of [ 42989-85-5 ]

CAS No. :42989-85-5 MDL No. :MFCD01632027
Formula : C7H13NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QBXODCKYUZNZCY-UHFFFAOYSA-N
M.W : 191.18 Pubchem ID :2755974
Synonyms :
Chemical Name :Boc-Aoa-OH

Calculated chemistry of [ 42989-85-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.13
TPSA : 84.86 ?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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : -0.76
Consensus Log Po/w : 0.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.99
Solubility : 19.6 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 2.27 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.35
Solubility : 84.8 mg/ml ; 0.444 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 42989-85-5 ]

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

Application In Synthesis of [ 42989-85-5 ]

* 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 [ 42989-85-5 ]

[ 42989-85-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1585-90-6 ]
  • [ 42989-85-5 ]
  • 2-maleimidoethyl Boc-aminooxyacetate [ No CAS ]
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