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[ CAS No. 185246-17-7 ] {[proInfo.proName]}

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Chemical Structure| 185246-17-7
Chemical Structure| 185246-17-7
Structure of 185246-17-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 185246-17-7 ]

CAS No. :185246-17-7 MDL No. :MFCD04114926
Formula : C4H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NAOPGVBLRHCPHI-UHFFFAOYSA-N
M.W : 117.53 Pubchem ID :21957543
Synonyms :

Calculated chemistry of [ 185246-17-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.27
TPSA : 26.03 ?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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 3.63 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 15.3 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.73 mg/ml ; 0.00621 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 185246-17-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:1760
Hazard Statements:H302-H335-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 185246-17-7 ]

* 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 [ 185246-17-7 ]

[ 185246-17-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 39998-25-9 ]
  • [ 185246-17-7 ]
  • [ 76-05-1 ]
  • methyl 2-[1-(oxazol-2-ylmethyl)pyridin-1-ium-3-yl]acetate trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% Methyl 3-pyridylacetate (73.6 mg, 0.487 mmol) was mixed with 2- chloromethyloxazole (62.6 mg, 0.533 mmol) and dissolved in dry DMF (1 mL). The solution was stirred at 50 C for 3.5 d and was stopped by quenching with MeOH. The solvents were removed in vacuo and the crude mixture was subjected to preparative HPLC yielding 145.1 mg, 86%, of the desired product as a brown oil. (0566) HPLC method C-18 column: (0567) 0 min: 100% H20 0.1% TFA, 0% CFLCN 0.1% TFA; (0568) 0-60 min: 30% H2O 0.1% TFA, 70% CHsCN 0.1% TFA; (0569) 60-64 min: 2% H2O 0.1% TFA; 98% CHsCN 0.1% TFA; (0570) 64-80 min: 2% H2O 0.1 % TFA; 98% CHsCN 0.1% TFA; (0571) 80-83 min: 60% H2O 0.1% TFA; 40% CHsCN 0.1% TFA; (0572) 83-89 min: 60% H2O 0.1% TFA; 40% CHsCN 0.1% TFA; (0573) 89-90 min: 60% H2O 0.1% TFA; 40% CHsCN 0.1% TFA. (0574) NMR (400 MHz, METHANOL-) d ppm 3.74 (s, 3 H) 4.05 (s, 2 H) 6.11 (s, 2 H) 7.23 (s, 1 H) 8.03 (d, J=0.75 Hz, 1 H) 8.17 (dd, J=8.03, 6.15 Hz, 1 H) 8.66 (d, =8.l6 Hz, 1 H) 9.07 (d, J=6.l5 Hz, 1 H) 9.15 (s, 1 H). (0575) 13C NMR (101 MHz, METHANOL-) d ppm 36.22 (1 C) 51.71 (1 C) 56.34 (1 C) 127.64 (1 C) 127.74 (1 C) 136.73 (1 C) 141.61 (1 C) 143.96 (1 C) 145.95 (1 C) 148.13 (1 C) 156.55 (1 C) 169.81 (1 C). HPLC -MS (m/z) [M]+ calcd 233.09262 found 233.36.
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