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[ CAS No. 103883-30-3 ] {[proInfo.proName]}

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Chemical Structure| 103883-30-3
Chemical Structure| 103883-30-3
Structure of 103883-30-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 103883-30-3 ]

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Product Details of [ 103883-30-3 ]

CAS No. :103883-30-3 MDL No. :MFCD02262087
Formula : C6H13NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HXOYWCSTHVTLOW-RXMQYKEDSA-N
M.W : 131.17 Pubchem ID :10154073
Synonyms :

Calculated chemistry of [ 103883-30-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.76
TPSA : 44.48 ?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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.3
Solubility : 65.2 mg/ml ; 0.497 mol/l
Class : Very soluble
Log S (Ali) : -0.02
Solubility : 126.0 mg/ml ; 0.959 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.73
Solubility : 24.3 mg/ml ; 0.185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 103883-30-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 103883-30-3 ]

* 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 [ 103883-30-3 ]

[ 103883-30-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 103883-30-3 ]
  • 3-[(2R,4R)-4-([1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid [ No CAS ]
  • 3-((2R,4R)-4-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-7-methylchroman-2-yl)-N-(((R)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl acetamide; at 20.0℃; Example 48A 3-((2i?,4i?)-4-(l-(2,2-difluorobenzo[d][l,3]dioxol-5-yl)cyclopropanecarboxamido)-7- methylchroman-2-yl)-N-(((i?)-2,2-dimethyl-l,3-dioxolan-4-yl)methyl)benzamide In a 4 mL vial, 300 of a stock solution containing the product from Example 16 (0.13 M, 0.039 mmol, 1.0 equivalent) and diispropylethylamine (0.39 M, 0.12 mmol, 3.0 equivalents) in dimethyl acetamide was added to a stock solution containing 2-(3H-[l,2,3]triazolo[4,5- b]pyridin-3-yl)-l,l,3,3-tetramethylisouronium hexafluorophosphate(V) (0.15 M in dimethyl acetamide, 300 mu, 0.046 mmol, 1.2 equivalents). A stock solution of (i?)-(2,2-dimethyl-l,3- dioxolan-4-yl)methanamine (0.40 M in dimethyl acetamide, 145 mu, 0.058 mmol, 1.5 equivalents) was added and the reaction was stirred at room temperature until complete as determined by LC. The material was loaded directly into a Gilson GX-271 autosampler and purified using preparative LC method TFA8 to provide the title compound.
  • 2
  • [ 103883-30-3 ]
  • [ 327-92-4 ]
  • N-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-5-fluoro-2,4-dinitroaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20.0℃; for 1.0h; Example 137A N-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-5-fluoro-2,4-dinitroaniline A solution of 1,5-difluoro-2,4-dinitrobenzene (0.778 g, 3.81 mmol) and N,N-diisopropylethylamine (0.732 mL, 4.19 mmol) in tetrahydrofuran (38 mL) was treated dropwise with a solution of <strong>[103883-30-3](R)-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine</strong> (0.500 g, 3.81 mmol) in tetrahydrofuran (38 mL). The reaction was stirred at room temperature for 1 hour. Volatiles were then removed in vacuo, and the crude material was then partitioned between ethyl acetate (150 mL) and water (100 mL). The organic layer was washed with water (2*50 mL), dried over Na2SO4, filtered, and concentrated in vacuo. The residue was purified by silica gel chromatography (10 to 70percent ethyl acetate-heptanes, eluent) to afford the title compound as a yellow oil (0.989 g, 82percent). 1H NMR (400 MHz, CDCl3) delta 9.15 (d, J=8.0 Hz, 1H), 8.78 (s, 1H), 6.67 (d, J=13.3 Hz, 1H), 4.48 (qd, J=5.8, 3.7 Hz, 1H), 4.24-4.07 (m, 1H), 3.81 (dd, J=8.7, 5.7 Hz, 1H), 3.58 (ddd, J=13.4, 4.9, 3.8 Hz, 1H), 3.42 (dt, J=13.3, 5.5 Hz, 1H), 1.52 (s, 3H), 1.40 (s, 3H). MS (DCI+) m/z 333.0 (M+H).
  • 3
  • [ 103883-30-3 ]
  • N1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-5-fluorobenzene-1,2,4-triamine [ No CAS ]
  • 4
  • [ 103883-30-3 ]
  • 2-[1-(benzyloxy)-2-methylpropan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-6-fluoro-1H-benzimidazol-5-amine [ No CAS ]
  • 5
  • [ 103883-30-3 ]
  • (7R)-N-(2-[1-(benzyloxy)-2-methylpropan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-6-fluoro-1H-benzimidazol-5-yl)-2,2-difluoro-7-methyl-6,7-dihydro-2H-furo[2,3-f][1,3]benzodioxole-7-carboxamide [ No CAS ]
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