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[ CAS No. 15028-41-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15028-41-8
Chemical Structure| 15028-41-8
Structure of 15028-41-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15028-41-8 ]

CAS No. :15028-41-8 MDL No. :MFCD00214247
Formula : C5H12ClNO2 Boiling Point : No data available
Linear Structure Formula :NH2C(CH3)2COOCH3·HCl InChI Key :NVWZNEDLYYLQJC-UHFFFAOYSA-N
M.W : 153.61 Pubchem ID :13258034
Synonyms :
Chemical Name :H-Aib-OMe.HCl

Calculated chemistry of [ 15028-41-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.14
TPSA : 52.32 ?2

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.38
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 14.1 mg/ml ; 0.0915 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 8.2 mg/ml ; 0.0534 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.37
Solubility : 65.8 mg/ml ; 0.429 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 15028-41-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15028-41-8 ]

* 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 [ 15028-41-8 ]

[ 15028-41-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 34404-33-6 ]
  • [ 15028-41-8 ]
  • [ 72086-77-2 ]
  • 2
  • [ 5545-54-0 ]
  • [ 15028-41-8 ]
  • [ 98607-20-6 ]
  • 3
  • [ 15028-41-8 ]
  • [ 426463-05-0 ]
  • [ 957194-63-7 ]
YieldReaction ConditionsOperation in experiment
78% With triethylamine; In ethanol; at 150℃; for 0.5h;Microwave irradiation; 2-(5-Iodo-3-nitro-pyridin-2-ylamino)-2-methyl-propionic acid methyl ester2-Chloro-5-iodo-3-nitro-pyridine (1.61 g) was dissolved in ethanol. Methyl a- aminoisobutyrate HCl was added (2.4 eq) followed by triethylamine (2.4 eq). The reaction mixture was heated to 1500C in a microwave oven for 30 minutes. The reaction mixture was concentrated to dryness and triturated with H2O. Silica gel chromatography of the resulting brown solid afforded the title compound as a bright yellow crystalline solid (78 % yield based on recovered starting material). M.p. 121-122 0C, 1H-NMR (CDCl3, 400 MHz) delta 1.56 (s, 3H), 1.66 (s, 3H), 3.67 (s, 3H), 8.53 (s, IH), 8.47 (d, J= 2.0 Hz, IH), 8.68 (d, J= 2.3 Hz, IH).
  • 4
  • [ 66176-17-8 ]
  • [ 15028-41-8 ]
  • C13H18N2O3 [ No CAS ]
  • 5
  • [ 15028-41-8 ]
  • [ 171178-46-4 ]
  • methyl 2-(5-(tert-butoxycarbonylamino)-2-chloroisonicotinamido)-2-methylpropanoate [ No CAS ]
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