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[ CAS No. 71830-07-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 71830-07-4
Chemical Structure| 71830-07-4
Chemical Structure| 71830-07-4
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Product Details of [ 71830-07-4 ]

CAS No. :71830-07-4 MDL No. :MFCD09751105
Formula : C6H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MLLSSTJTARJLHK-CRCLSJGQSA-N
M.W : 129.16 Pubchem ID :1502034
Synonyms :

Calculated chemistry of [ 71830-07-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.32
TPSA : 63.32 Ų

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) : -8.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -2.55
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : -0.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.03
Solubility : 1390.0 mg/ml ; 10.8 mol/l
Class : Highly soluble
Log S (Ali) : 1.77
Solubility : 7520.0 mg/ml ; 58.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.22
Solubility : 213.0 mg/ml ; 1.65 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 71830-07-4 ]

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 [ 71830-07-4 ]

* 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 [ 71830-07-4 ]
  • Downstream synthetic route of [ 71830-07-4 ]

[ 71830-07-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 71830-07-4 ]
  • [ 261165-05-3 ]
YieldReaction ConditionsOperation in experiment
99% With N-ethyl-N,N-diisopropylamine In 1,4-dioxane; water at 20 - 27℃; for 3 h; di-tert-l3utyl dicarbonate (1.25 g, 5.75 mmol) and DIPEA (2.61 mE, 15.0 mmol) were added to a solution of (1 S,3R)-3-aminocyclopentanecarboxylic acid (0.646 g, 5.0 mmol) in 1,4-dioxane (5 mE) and water (5 mE) and the resulting mixture was stirred at RT for 3 h. The reaction mixture was acidified to pH 2 using 1 M aqueous HC1 and extracted with DCM (x4). The combined organic extractswere passed through a phase separator cartridge and con-centrated in-vacuo to give (1 S,3R)-3-[(tert-butoxycarbonyl) amino]cyclopentanecarboxylic acid (1.13 g, 99percent). ‘H NMR (400 MHz, CDC13) ö: 1.44 (s, 9H),1.56-2.06 (m, 5H), 2.16-2.33 (m, 1H), 2.79-2.93 (m, 1H),3.87-4.18 (m, 1H), 4.86 (bt s., 1H). One exchangeable proton not observed.
Reference: [1] Patent: US2018/105491, 2018, A1, . Location in patent: Paragraph 0567; 0773; 0774; 0775; 0776
[2] Patent: US2004/259843, 2004, A1,
[3] Patent: US2005/215784, 2005, A1,
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