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[ CAS No. 847728-91-0 ] {[proInfo.proName]}

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Chemical Structure| 847728-91-0
Chemical Structure| 847728-91-0
Structure of 847728-91-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 847728-91-0 ]

CAS No. :847728-91-0 MDL No. :MFCD11505983
Formula : C10H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOTRLVYRAWIVLC-FJXQXJEOSA-N
M.W : 215.68 Pubchem ID :57462942
Synonyms :

Calculated chemistry of [ 847728-91-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.17
TPSA : 52.32 Ų

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.335 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.156 mg/ml ; 0.000724 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.609 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 847728-91-0 ]

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 [ 847728-91-0 ]

* 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 [ 847728-91-0 ]

[ 847728-91-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1212176-33-4 ]
  • [ 847728-91-0 ]
  • [ 1417743-59-9 ]
YieldReaction ConditionsOperation in experiment
300 mg Stage #1: (2R)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid With 6-chloro-3-((dimethylamino)(dimethyliminio)methyl)-1H-benzo[d][1,2,3]triazol-3-ium-1-olatehexafluorophosphate(V); N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 0.5h; Stage #2: methyl (S)-4-(1-aminoethyl)benzoate hydrochloride In N,N-dimethyl-formamide at 20℃; for 1h; 60 General procedure: To a solution of selected acid (1 eq) in DMF, HCTU (1.1 eq) and DIPEA (2.5 eq) were added in sequence and the resulting mixture was stirred 30 min before adding the selected amine (1.1 eq). The mixture was left stirring at RT for 1-18 hrs then the reaction mixture was partitioned between EtOAc and H2O and the organic phase was separated. The aqueous phase was washed with EtOAc. All the collected organic phases were washed with NaCl sat. sol., dried over Na2SO4 and the solvent was removed under reduced pressure. The residue was purified on SPE-Si cartridge or Biotage SNAP-Si column eluting with a mixture of DCM/EtOAc from 100:0 to 95:5 affording the title amide compound. The title compound (D58) (250 mg) was prepared according to the general procedure for amides preparation (Method C) starting from 1-(tert-butoxycarbonyl)-4,4-dimethylpiperidine-2-carboxylic acid (320 mg; described in J. Med. Chem. 1997, 40, 2491-2501) and methyl 4-(1-aminocyclopropyl)benzoate hydrochloride (312 mg). Reaction time: 18 hrsMS: (ES/+) m/z: 431.4 [MH+] C24H34N2O5 requires 430.251H NMR (400 MHz, CHCl3-d) δ (ppm): 7.96 (d, J=8.2 Hz, 2H), 7.32-7.29 (m, 2H), 6.82-6.59 (m, 1H), 4.65 (d, J=4.4 Hz, 1H), 4.02 (br. s., 1H), 3.92 (s, 3H), 3.00 (d, J=10.6 Hz, 1H), 2.18 (d, J=12.9 Hz, 1H), 1.50 (s, 9H), 1.43-1.29 (m, 7H), 0.96 (s, 3H), 0.84 (s, 3H).
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