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[ CAS No. 30925-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30925-12-3
Chemical Structure| 30925-12-3
Structure of 30925-12-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30925-12-3 ]

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Product Details of [ 30925-12-3 ]

CAS No. :30925-12-3 MDL No. :MFCD07366768
Formula : C14H19NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :COABPHLHHQAKPL-LLVKDONJSA-N
M.W : 265.31 Pubchem ID :10901506
Synonyms :

Calculated chemistry of [ 30925-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.44
TPSA : 66.84 ?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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.388 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0952 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.952 mg/ml ; 0.00359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.63

Safety of [ 30925-12-3 ]

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

Application In Synthesis of [ 30925-12-3 ]

* 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 [ 30925-12-3 ]

[ 30925-12-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23687-26-5 ]
  • [ 30925-12-3 ]
  • [ 1173806-05-7 ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; for 4h; Example 7 Preparation of (R)-tert-butyl 2-(isoquinolin-6-ylamino)-2-oxo-1-phenylethyl(methyl)carbamate (E7) To (R)-2-(tert-butoxycarbonyl(methyl)amino)-2-phenylacetate (E6) in DMF was added EDC, DMAP and <strong>[23687-26-5]6-aminoisoquinoline</strong>. This mixture was stirred for 4 hours and the reaction was washed with NaHCO3 (sat), extracted with EtOAc, dried (Na2SO4), filtered and evaporated. Column chromatography (SiO2, Hexanes/EtOAc) gave pure (R)-tert-butyl 2-(isoquinolin-6-ylamino)-2-oxo-1-phenylethyl(methyl)carbamate (E7).
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