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[ CAS No. 1150098-21-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1150098-21-7
Chemical Structure| 1150098-21-7
Chemical Structure| 1150098-21-7
Structure of 1150098-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1150098-21-7 ]

CAS No. :1150098-21-7 MDL No. :MFCD26130323
Formula : C10H10ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LEJNFDHANYGWLD-UHFFFAOYSA-N
M.W : 227.64 Pubchem ID :57689810
Synonyms :

Calculated chemistry of [ 1150098-21-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.91
TPSA : 48.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 3.12 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 11.3 mg/ml ; 0.0499 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.525 mg/ml ; 0.00231 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 1150098-21-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1150098-21-7 ]

* 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 [ 1150098-21-7 ]

[ 1150098-21-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 37704-45-3 ]
  • [ 1150098-21-7 ]
YieldReaction ConditionsOperation in experiment
72% With <i>N</i>,<i>N</i>-dimethyl-aniline; trichlorophosphate for 16h; 1 Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (1b) Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (1b) Compound 1a (8.0 g, 38.3 mmol) was stirred in phosphorous oxychloride (20 mL, 218 mmol) at RT. Dimethylaniline (1 mL, 7.9 mmol) was added, and the reaction stirred for 16 h. The solution was concentrated in vacuo, quenched with ice, and made basic with sat. NaHCO3 solution. The aqueous solution was concentrated in vacuo. The residue was taken up in a 20% MeOH/CH2Cl2 and insoluble inorganic salts were removed by filtration. Organics were concentrated and purified by silica gel chromatography (75% EtOAc/CH2Cl2) to give 6.02 g (69%) of compound 1b as a white solid. 1H NMR (400 MHz, DMSO-d6): δ 6.46 (s, 1H), 3.99 (t, 2H, J=7.6 Hz), 3.78 (s, 3H), 3.30 (t, 2H, J=7.6 Hz), 2.04-2.14 (m, 2H). MS (ES) [m⇄H] calc'd for C10H10ClNO3, 228, 230; found 228, 230.
  • 2
  • [ 1150098-21-7 ]
  • [ 1150098-39-7 ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate With sodium hydroxide; water In tetrahydrofuran; methanol at 20℃; for 20h; Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water 9 7-Chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid (9a) 7-Chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid (9a) Compound 1b (800 mg, 3.52 mmol) was stirred in a solution of THF (10 mL), MeOH (5 mL), and 1N NaOH (5 mL) at r.t. for 20 h. The solution was made acidic with 1N HCl and extracted (3*) with CHCl3. Organics were dried (MgSO4) and concentrated in vacuo to give 637 mg (85%) of compound 9a as a white solid. 1H NMR (400 MHz, DMSO-d6): δ 13.17 (s, 1H), 6.43 (s, 1H), 3.99 (t, 2H, J=7.4 Hz), 3.32 (t, 2H, J=7.8 Hz), 1.95-2.21 (m, 2H). MS (ES) [m+H] calc'd for C9H8ClNO3, 214; found 214.
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