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[ CAS No. 2217-40-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2217-40-5
Chemical Structure| 2217-40-5
Structure of 2217-40-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2217-40-5 ]

CAS No. :2217-40-5 MDL No. :MFCD00001740
Formula : C10H13N Boiling Point : -
Linear Structure Formula :C(CH)4C(CH2)3CHNH2 InChI Key :JRZGPXSSNPTNMA-UHFFFAOYSA-N
M.W : 147.22 Pubchem ID :18066
Synonyms :

Calculated chemistry of [ 2217-40-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.58
TPSA : 26.02 ?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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.847 mg/ml ; 0.00575 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 1.93 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.187 mg/ml ; 0.00127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 2217-40-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2217-40-5 ]

* 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 [ 2217-40-5 ]

[ 2217-40-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 126-83-0 ]
  • [ 2217-40-5 ]
  • 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% Preparation of 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid (Compound JZ); A solution of 3-chloro-2-hydroxy-1-propanesulfonic acid, sodium salt (2 g, 10 mmol) in water (9.75 mL total volume) was added over 8 hours to a mixture of 1,2,3,4-tetrahydro-1-nahtylamine (2 g, 13.6 mmol), water (10 mL) and 1,4-dioxane (4 mL) at 40 C. The mixture was stirred at this temperature for another 18 hours after the end of the addition. The reaction was not completed. The mixture was heated for 2 hours at reflux. The mixture was diluted with water (10 mL) and 50% w/w NaOH (0.25 mL) was added. The reaction mixture was extracted with chloroform (2×25 mL). It was then concentrated to a thick oil. The solution was applied on a Dowex 50 W 8 column (100 g). The fractions containing the product were concentrated, treated with activated charcoal (no effect) and freeze-dried. The desired material was obtained as a glassy solid (0.85 g, 3 mmol, 30%). The 1H and 13C NMR and MS were consistent with the structure.
  • 2
  • [ 2217-40-5 ]
  • [ 298-12-4 ]
  • [ 23357-46-2 ]
  • [ 529-34-0 ]
YieldReaction ConditionsOperation in experiment
With pyridoxal 5'-phosphate; recombinant ω-transaminase from Burkholderia vietnamiensis G4; In aq. buffer; at 37℃; for 12h;pH 7.4;Resolution of racemate; Enzymatic reaction; General procedure: Racemic amine (10 mM, Table 4) was mixed with glyoxylate (10 mM) in 1 ml of phosphate buffer (100 mM, pH 7.4) containing PLP (20 μM). The reaction was started by adding 0.8 mg/ml of HBV-ω-TA, and the mixture was incubated at 37 C for 12 h. The amount and ee value of the residual amino donor were determined according to Section 2.10.
  • 3
  • [ 2217-40-5 ]
  • [ 98556-31-1 ]
  • C18H16IN3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With triethylamine; In isopropyl alcohol; at 60℃; for 20h;Inert atmosphere; To a solution of <strong>[98556-31-1]4-chloro-6-iodoquinazoline</strong> (500 mg, 1.7 mmol) and 1,2,3,4- tetrahydronaphthalen-1-amine (252 mg, 1.7 mmol) in isopropyl alcohol (30 mL) was added triethylamine (0.7 mL, 5.0 mmol). The resulting solution was heated to 60 C under nitrogen for 20 h. LC-MS analysis showed completed consumption of starting material. The mixture was cooled down and excess isopropyl alcohol was removed by rotary evaporation. The residue was purified by Prep-HPLC to give A28-001 as a yellow solid (400 mg, yield:60%). LC-MS 402 (M+H), purity 100% (UV 214 nm); ‘H NMR (400 MHz, DMSO-d6) ?8.82 (d, J = 2.0 Hz, 1H), 8.62 (d, J = 8.0 Hz, 1 H), 8.53 (s, 1 H), 8.02 (d, J = 8.8 Hz, 1 H),7.48 (d, J = 8.8 Hz, 1 H), 5.73-5.70 (m, 1 H), 2.84-2.8 1 (m, 2 H), 2.03-1.90 (m, 4 H).
  • 4
  • [ 2217-40-5 ]
  • [ 30982-08-2 ]
  • C20H23NO4 [ No CAS ]
  • 5
  • [ 53137-27-2 ]
  • [ 2217-40-5 ]
  • 2,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thiazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.4% General procedure: To a magnetically stirred suspension of the carboxylic acid derivative1d or 3d (1.6 mmol) in anhydrous DMF were successivelyadded tributylamine (Hunig's base) (6 equiv.) and N,N,N0,N'-Tetramethyl-O-(1H-benzotriazol-1-yl) uronium hexafluorophosphate(HBTU) (1.2 equiv.). The mixture was allowed to stir at room temperaturefor 30 min. The appropriate amine (1.2 equiv.) was thenadded, and the solutionwas stirred at room temperature for 4e5 h.The mixture was diluted with EtOAc, washed with aqueousNaHCO3 solution, 1 N HCl and brine, dried over anhydrous MgSO4and concentrated to give a crude resin. The crude product wasfurther purified using column chromatography.
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