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[ CAS No. 67896-18-8 ] {[proInfo.proName]}

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Chemical Structure| 67896-18-8
Chemical Structure| 67896-18-8
Structure of 67896-18-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67896-18-8 ]

CAS No. :67896-18-8 MDL No. :MFCD09743797
Formula : C5H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZVZDSUOAJCQVDF-UHFFFAOYSA-N
M.W : 101.15 Pubchem ID :54569113
Synonyms :

Calculated chemistry of [ 67896-18-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.01
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : -0.7
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.49
Solubility : 32.5 mg/ml ; 0.322 mol/l
Class : Very soluble
Log S (Ali) : -0.3
Solubility : 50.3 mg/ml ; 0.497 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.2
Solubility : 63.2 mg/ml ; 0.625 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 67896-18-8 ]

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 [ 67896-18-8 ]

* 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 [ 67896-18-8 ]

[ 67896-18-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67896-18-8 ]
  • [ 594839-88-0 ]
  • [ 2677725-34-5 ]
YieldReaction ConditionsOperation in experiment
22% In dichloromethane at 15℃; for 12h; 36 Compound 36: 2-(azetidin-l-yl)ethyl 2-(3,5-dichlorophenyl)benzo[d]oxazole-6- carboxylate Batch A: To a solution of 2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylic acid (100 mg, 324 miho, 1 eq) and CDI (78.94 mg, 486 miho, 1.5 eq) in DMF (5 mL) was stirred at 10 °C for 0.5 h. Then 2-(azetidin-l-yl)ethanol (36.11 mg, 357 miho, 1.1 eq) andNaH (12.98 mg, 324 miho, 60% purity, 1 eq) was added at 0 °C. The mixture was stirred at 60 °C for 12 hrs. The reaction mixture was quenched by addition IN HC1 (20 mL) at 0 °C and then extracted with EtOAc (30 mL c 2). The combined organic layers were washed with brine (50 mL), dried over Na2SC>4, filtered and concentrated in vacuum. The residue was purified by column chromatography (SiCh, DCM/MeOH = 100/1 to 10/1) to get 40 mg product with 73% purity. Batch B: To a solution of 2-(azetidin-l-yl)ethanol (34.07 mg, 336 pmol, 1.1 eq) and TEA (46.48 mg, 459 pmol, 1.5 eq) in DCM (4 mL) was added 2-(3,5-dichlorophenyl)-l,3- benzoxazole-6-carbonyl chloride (100 mg, 306 pmol, 1 eq). The mixture was stirred at 15 °C for 12 hrs. The reaction mixture was concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (SiCh, DCM/MeOH = 100/1 to 10/1) to get 50 mg product with 55% purity. The 40 mg product of batch A and 50 mg of batch B were further purified by prep- TLC (S1O2, DCM/MeOH = 10/1) separately to totally afford the title compound (28 mg, 70.38 pmol, 22% yield, 97.1% purity) as off-white solid. LC-MS: m/z [M]+; calcd Mass for {Ci9Hi6Cl2N203}+ 391.06, observed 391.2 [Ms+H]+. NMR (400 MHz, CD3OD) d = 8.40 - 8.39 (m, 1H), 8.24 - 8.21 (m, 2H), 8.17 - 8.13 (m, 1H), 7.86 (d, J = 8.4 Hz, 1H), 7.75 - 7.73 (m, 1H), 4.43 - 4.33 (m, 2H), 3.43(t, J = 7.2 Hz, 4H), 2.93 - 2.87 (m, 2H), 2.22 - 2.12 (m, 2H).
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