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[ CAS No. 3332-29-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 3332-29-4
Chemical Structure| 3332-29-4
Structure of 3332-29-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3332-29-4 ]

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Product Details of [ 3332-29-4 ]

CAS No. :3332-29-4 MDL No. :MFCD00012956
Formula : C2H8ClNO Boiling Point : -
Linear Structure Formula :C2H5ONH3Cl InChI Key :NUXCOKIYARRTDC-UHFFFAOYSA-N
M.W : 97.54 Pubchem ID :76850
Synonyms :

Calculated chemistry of [ 3332-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.49
TPSA : 35.25 ?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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.69
Solubility : 19.7 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 15.1 mg/ml ; 0.155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.12
Solubility : 128.0 mg/ml ; 1.31 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 3332-29-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 3332-29-4 ]

* 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 [ 3332-29-4 ]

[ 3332-29-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 3332-29-4 ]
  • [ 153559-46-7 ]
  • cis-4-<(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)carbonyl>benzoic acid O-ethyloxime [ No CAS ]
  • 4-[[(E)-Ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid [ No CAS ]
  • 2
  • [ 3332-29-4 ]
  • [ 4490-82-8 ]
  • [ 64606-80-0 ]
  • 1-butoxy-3-(4,5,6,7-tetrahydrobenzo[b]-thien-4-yl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
Similarly, 1-ethoxy-3-(4,5,6,7-tetrahydrobenzo[b]-thien-4-yl)urea and 1-butoxy-3-(4,5,6,7-tetrahydrobenzo[b]-thien-4-yl)urea are prepared by using ethoxyamine hydrochloride and n-<strong>[4490-82-8]butoxyamine hydrochloride</strong>, respectively, in place of methoxyamine hydrochloride.
  • 3
  • [ 3332-29-4 ]
  • [ 231958-04-6 ]
  • [ 1621384-38-0 ]
YieldReaction ConditionsOperation in experiment
92% General procedure: To a stirred solution of compound 7 (5.0 g, 19.9 mmol) in DMF (30 mL) was added EDC (3.9 mL, 21.9 mmol), HOBt (3.35 g, 21.9 mmol). After stirring at rt for 30 min, methoxyamine hydrochloride (1.83 g, 21.9 mmol) was added. The resulting mixture was stirred for another 10 min, and cooled to 0 C. DIPEA (8.09 mL, 46.4 mmol) was added slowly to maintain the internal reaction temperature below 25 C. After finishing the addition, the reaction mixture was allowed to warm to rt and stirred at rt overnight. The resulting mixture was poured into water and extracted with EtOAc. The combined organic layer was washed with cold 0.5 N HCl and water. The organic layer was then extracted with cold 0.5 N NaOH, and the combined basic aqueous extract was adjusted pH to 8 by a slow addition of cold 0.5 N HCl. The resulting precipitate was collected by filtration, and washed with cold water. The crude product was recrystallized in EtOH to afford 8a (5.17 g, 98 %) as a white solid.
  • 4
  • [ 66389-80-8 ]
  • [ 3332-29-4 ]
  • tert-butyl N({4-[N’-ethoxy-carbamimidoyl]phenyl}methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.0 g With mercaptoacetic acid; triethylamine; In ethanol; at 90℃; for 24h; Step 1: Tert-butyl N-[(4-cyanophenyl)methyljcarbamate (2.00 g; 8.61 mmol) wassuspended in ethanol (14.00 ml). Triethylamine (4.20 ml; 30.14 mmol) and a 30% W/Wsolution of O-ethylhydroxylamine hydrochloride (1.68 g; 17.22 mmol) were added to the mix, followed by the addition of thioglycolic acid (0.60 ml; 8.61 mmol). The resulting mixture was stirred for 24 h at 90 C. The solvent was removed under vacuum and the residue was partitioned in EtOAc/water. The organic layer was isolated and the aqueous phaseextracted 2 times; the combined organics were washed with brine, filtered and concentrated. The crude was purified by flash chromatography (Heptane/EtOAc = 3:1) to give tert-butyl N({4- [N?-ethoxy-carbamimidoyl jphenyl } methyl)carbamate (1.0 g).
  • 5
  • [ 31191-08-9 ]
  • [ 3332-29-4 ]
  • (E)-5-hydroxypyridinecarboxaldehyde-O-ethylketoxime [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With sodium acetate; In water; at 80℃; for 2h; Heat the aqueous solution (5 ml) of ethoxyamino hydrochloride (244 mg, 2.5 mmol), 5-hydroxy-pyridine-2-aldehyde (308 mg, 2.5 mmol), sodium acetate (410 mg, 5.0 mmol) to 80° C. to agitate 2 hours. After TLC indicates the raw materials disappear, extract the reaction mixture with ethyl acetate (10 ml×3). Mix the organic phases and dry with anhydrous Na2SO4 before filter and concentrate to obtain the title compound (white solid, 410 mg, yield of 99percent) that is directly used without necessity to purify further.
  • 6
  • [ 3332-29-4 ]
  • [ 93490-31-4 ]
  • [ 530-62-1 ]
  • 4-chloro-2-N-ethoxy-6-methoxy-1H-indole-1-carboxamide [ No CAS ]
  • 7
  • [ 15893-42-2 ]
  • [ 3332-29-4 ]
  • N-ethoxy-3-(4-methoxyphenyl)propanamide [ No CAS ]
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