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[ CAS No. 1877-71-0 ] {[proInfo.proName]}

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Chemical Structure| 1877-71-0
Chemical Structure| 1877-71-0
Structure of 1877-71-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1877-71-0 ]

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Product Details of [ 1877-71-0 ]

CAS No. :1877-71-0 MDL No. :MFCD00029972
Formula : C9H8O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WMZNGTSLFSJHMZ-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :601880
Synonyms :

Calculated chemistry of [ 1877-71-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.68
TPSA : 63.6 ?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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.01 mg/ml ; 0.00558 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.295 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.57 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 1877-71-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1877-71-0 ]

* 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 [ 1877-71-0 ]

[ 1877-71-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 13531-48-1 ]
  • [ 1877-71-0 ]
  • 2
  • [ 1877-71-0 ]
  • aqueous-methanolic ammonia [ No CAS ]
  • [ 4481-28-1 ]
  • 3
  • [ 1877-71-0 ]
  • [ 13531-48-1 ]
  • 5
  • [ 201230-82-2 ]
  • [ 618-89-3 ]
  • [ 1877-71-0 ]
YieldReaction ConditionsOperation in experiment
82% With methanol; triethylamine;palladium diacetate; 1,3-bis-(diphenylphosphino)propane; at 100℃; under 25858.1 Torr; for 15h; The following were introduced into a vessel: [10.] Og (40.3 mmol) of <strong>[618-89-3]methyl 3-bromobenzoate</strong>, 2.5g (mmol) of 1, 3-bis (diphenylphosphino) propane ("DPPP"), 14 mL of triethylamine, 0.905 g of palladium acetate, and 140 ml of methanol. The vessel was sealed and pressurized with carbon monoxide to a pressure of 500 psi. The vessel was heated to [100 C] for 15 hours. The mixture was then cooled and concentrated on a rotary evaporator before partitioning between EtOAc and 2M HC1. The layers were separated, and the aqueous layer was extracted with EtOAc [(LX).] The organic extracts were combined and washed with saturated aqueous [NACL] solution and dried [(MGSO4).] Concentration provided a solid, which is slurred in hexane and filtered. The material is dried in a vacuum oven at- 10mmHg at [70 C] ; yield 5.9g [(82%).] NMR: [DMSO'H 8] (ppm) 3.54 (3H, s); 7. [18-7.] 21 [(1H,] m); 7. [34- 7.] 40 [(1H,] m); 7. 46- 7.49 (1H m); 7. [87- 7.] 89 [(1H,] m).
  • 6
  • [ 1877-71-0 ]
  • [ 59878-57-8 ]
  • [ 1175530-28-5 ]
YieldReaction ConditionsOperation in experiment
60% Example 169 Amethyl 3-(4-(cyclopropanecarbonyl)piperazine-1-carbonyl)benzoate; To a solution of 3-(methoxycarbonyl)benzoic acid (0.9 g, 5 mmol) in dichloromethane (20 mL), 1-hydroxybenzotriazole (0.75 g, 5.5 mmol), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (1.06 g, 5.5 mmol) and triethyl amine (2 mL) were added. The mixture was stirred at room temperature for 30 min, and then <strong>[59878-57-8]cyclopropyl(piperazin-1-yl)methanone</strong> (1.0 g, 5 mmol) was added and the mixture was stirred at room temperature for 16 h. The resulting mixture was added water (50 mL) and extracted with dichloromethane (100 mL×3), the organic phase was washed with sodium bicarbonate, brine and concentrated. The crude product was purified by column chromatography (silica gel, petroleum ether/ethyl acetate 20:1 to 2:1), 0.95 g of methyl 3-(4-(cyclopropanecarbonyl)piperazine-1-carbonyl)benzoate as an oil was obtained, Yield 60%. 1H-NMR (400 MHz, CDCl3) 0.80-0.82 (m, 2H), 1.00-1.04 (m, 2H), 1.24-1.27 (m, 1H), 3.25-3.78 (m, 8H), 3.94 (s, 3H), 7.52-7.55 (t, J=7.6 Hz, 1H), 7.63-7.65 (d, J=7.6 Hz, 1H), 8.09-8.14 (m, 2H); LC-MS (ESI) m/z: 317(M+1)+.
  • 8
  • [ 777-12-8 ]
  • [ 1877-71-0 ]
  • C17H11F3N2O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; <strong>[777-12-8]6-(trifluoromethyl)benzo[d]thiazol-2-amine</strong> (commercially available or prepared according to Step 1 and 2 of Example 1) (1 eq), 3-(methoxycarbonyl)benzoic acid (1.05eq) and DIPEA (5 eq) were dissolved in DMF (2 ml). HI3TU(1.2 eq) was added and the reaction were stirred overnightat ambient temperature before extraction with ethylacetate,washed thoroughly 2 times with dilute acid and dried. Thecrude product, methyl 3-((6-(trifluoromethyl)benzo[d]thi-azol-2-yl)carbamoyl)benzoate, was isolated by evaporationof the solvent under reduced pressure.
  • 10
  • [ 1877-71-0 ]
  • [ 103694-26-4 ]
  • C14H14N2O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 25.0℃; for 16h; General procedure: To a solution of 7c (45mg, 0.215mmol) in dry CH2Cl2 (2mL), N-(3-dimethylaminopropyl)-N’-ethylcarbodiimide hydrochloride (EDCI) (62mg, 0.322mmol), and 1-hydroxybenzotriazole hydrate (HOBt) (50mg, 0.322mmol) were added followed by amine 10a (27mg, 0.215mmol) and diisopropylethylamine (225μL, 1.290mmol). The reaction mixture was stirred at 25C for 16h then CH2Cl2 was added and the resulting solution was washed with saturated aqueous NH4Cl and water. The organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (EtOAc/n-hexane 1:4)
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