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Chemistry
Organic Building Blocks
Amines
tert-Butyl 2-methylaziridine-1-carboxylate
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Amines
Amides Other Aliphatic Heterocycles Aliphatic Heterocycles

[ CAS No. 129319-71-7 ]

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Cat. No.: {[proInfo.prAm]}
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3d Animation Molecule Structure of 129319-71-7
Chemical Structure| 129319-71-7
Chemical Structure| 129319-71-7
Structure of 129319-71-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 129319-71-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 129319-71-7 ]

SDS
Alternatived Products of [ 129319-71-7 ]

Product Details of [ 129319-71-7 ]

CAS No. :129319-71-7 MDL No. :MFCD22665811
Formula : C8H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :157.21 g/mol Pubchem ID :10942718
Synonyms :

Calculated chemistry of of [ 129319-71-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.98
TPSA : 29.31 Ų

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.45
Solubility : 5.6 mg/ml ; 0.0356 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.57 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 24.3 mg/ml ; 0.155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 129319-71-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 129319-71-7 ]

* 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.

  • Upstream synthesis route of [ 129319-71-7 ]
  • Downstream synthetic route of [ 129319-71-7 ]

[ 129319-71-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 24424-99-5 ]
  • [ 75-55-8 ]
  • [ 129319-71-7 ]
Reference： [1] Tetrahedron, 1995, vol. 51, # 42, p. 11515 - 11530
[2] Patent: US7045545, 2006, B1, . Location in patent: Page/Page column 25-26
  • 2
  • [ 95656-86-3 ]
  • [ 129319-71-7 ]
Reference： [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 16, p. 1916 - 1928
  • 3
  • [ 24424-99-5 ]
  • [ 129319-71-7 ]
Reference： [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 16, p. 1916 - 1928
  • 4
  • [ 129319-71-7 ]
  • [ 149632-73-5 ]
Reference： [1] Tetrahedron, 1995, vol. 51, # 42, p. 11515 - 11530

Tags: 129319-71-7 synthesis path| 129319-71-7 SDS| 129319-71-7 COA| 129319-71-7 purity| 129319-71-7 application| 129319-71-7 NMR| 129319-71-7 COA| 129319-71-7 structure

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