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[ CAS No. 129075-49-6 ] {[proInfo.proName]}

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Chemical Structure| 129075-49-6
Chemical Structure| 129075-49-6
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Quality Control of [ 129075-49-6 ]

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Product Details of [ 129075-49-6 ]

CAS No. :129075-49-6 MDL No. :MFCD07196047
Formula : C10H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OESOLVOZJGIVMY-UHFFFAOYSA-N
M.W : 177.20 Pubchem ID :7385098
Synonyms :

Calculated chemistry of [ 129075-49-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.7
TPSA : 38.33 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.9 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.44 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0903 mg/ml ; 0.000509 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 129075-49-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 129075-49-6 ]

* 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 [ 129075-49-6 ]

[ 129075-49-6 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 85834-35-1 ]
  • [ 129075-49-6 ]
  • 2-{2-[4-(4-chloro-phenyl)-piperazin-1-yl]-ethyl}-5-methoxy-3,4-dihydro-2<i>H</i>-isoquinolin-1-one [ No CAS ]
  • 2
  • [ 258882-54-1 ]
  • [ 129075-49-6 ]
  • 3
  • [ 56469-02-4 ]
  • [ 333-27-7 ]
  • [ 129075-49-6 ]
  • 4
  • [ 103205-24-9 ]
  • [ 129075-49-6 ]
  • 5
  • C11H13NO4S [ No CAS ]
  • [ 30557-06-3 ]
  • [ 129075-49-6 ]
  • 6
  • 4-methoxy-indan-1-one oxime [ No CAS ]
  • [ 129075-49-6 ]
  • 8
  • [ 56469-02-4 ]
  • [ 129075-49-6 ]
YieldReaction ConditionsOperation in experiment
5.3 g (89%) With dimethyl sulfate; In methanol; sodium hydroxide; water; EXAMPLE V 3,4-Dihydro-5-methoxy-1(2H)-isoquinolinone To a refluxing solution of 5.5 g (33.7 mmol) of 3,4-dihydro-5-hydroxy-1(2H)-isoquinolinone in 35 ml of 2N NaOH and 70 ml of methanol was added 4 ml of dimethyl sulfate. At two-hour intervals additional amounts of NaOH and dimethyl sulfate were added and the reaction was heated under reflux conditions overnight. The mixture was concentrated, diluted with 300 ml of water, and acidified (pH 2-3) with concentrated sulfuric acid. The solid which formed was collected and dried to give 5.3 g (89%) of material sufficiently pure for the next step. An analytical sample was obtained by recrystallization from acetone; mp 147-149.
  • 9
  • [ 56469-02-4 ]
  • [ 74-88-4 ]
  • [ 129075-49-6 ]
YieldReaction ConditionsOperation in experiment
Intermediate Q5-Methoxy-3,4-dihydro-2H-isoquinolin-1 -oneTo a stirring solution of 5-hydroxy-3,4-dihydroisoquinolin-1(2H)-one (200 mg, 1.226 mmol) in DMF (8 ml) was added Cs2C03 (599 mg, 1.839 mmol). The reation mixture was left to stir for 20 minutes at 50 C and then treated with methyl iodide (0.115 ml, 1.839 mmol). After stirring at 50 C for 30 min, the mixture was diluted with EtOAc water. The organic portion was separated and washed with water, brine, dried (MgS04) and concentrated in vacuo to afford the title compound as a pale yellow solid; LC-MS Rt =1.08 mins; MS m/z 178.1 [M+H]+; Method 2minLC_v002.
  • 11
  • [ 40731-98-4 ]
  • [ 129075-49-6 ]
  • 12
  • [ 129075-49-6 ]
  • 2-(3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-5-methoxy-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]
  • 13
  • [ 109-70-6 ]
  • [ 129075-49-6 ]
  • 2-(3-chloropropyl)-5-methoxy-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% General procedure: To a suspension of NaH (0.11g, 4.5mmol) in DMF (10 mL), a solution in DMF (5 mL) of the appropriate 3,4-dihydroisoquinolin-1-one (1.8 mmol), was added in a dropwise manner, at 0 C under a stream of N2. After 15min, 1-bromo-3-chloropropane was added in a dropwise manner and the mixture was allowed to warm to room temperature and was kept under stirring for 30 min. After cooling to 0 C H2O was added and the solvent was removed under reduced pressure. The residue was taken up with water and extracted with AcOEt (3×10 mL). The organic layers were collected, dried over Na2SO4 and evaporated under reduced pressure. The crude residue was purified by column chromatography with CH2Cl2/AcOEt (1:1) as eluent.
  • 14
  • [ 13336-31-7 ]
  • [ 129075-49-6 ]
YieldReaction ConditionsOperation in experiment
42% With hydrogenchloride; sodium azide; In water; at 0 - 20℃; General procedure: To a solution of the appropriate indan-1-one (1.5 mmol) in 37% HCl (5 mL) at 0 C NaN3 (0.2 g, 3.0 mmol) was cautiously added. The mixture was stirred overnight at room temperature. The mixture was poured into ice and made basic with Na2CO3. The aqueous layer was extracted with ethyl acetate (3 × 10 mL). The collected organic phases were dried over Na2SO4 and concentrated under reduced pressure to give a crude residue which was purified by column chromatography with CH2Cl2/AcOEt (9:1) as eluent.
  • 15
  • [2-(2-methoxy-phenyl)-ethyl]-carbamic acid ethyl ester [ No CAS ]
  • [ 129075-49-6 ]
YieldReaction ConditionsOperation in experiment
12.8% With phosphorus pentoxide; trichlorophosphate; at 110℃; for 3h; Step 4: Preparation of Intermediate 5-Methoxy-3,4-dihydro-2H-isoquinolin-1-one (I-13d) Using the same procedure and workup as described in example 1, step 4, [2-(2-methoxy-phenyl)-ethyl]-carbamic acid ethyl ester (I-13c: 0.9 g, 0.0040 mmol) in POCl3 (5 mL) was reacted with P2O5 (1.19 g, 0.0084 mmol). The resulting mixture was stirred at 110 C. for 3 hours to afford the crude product. Purification by column chromatography on silica gel (1% methanol in CHCl3) afforded 90 mg of the product (12.8% yield). LCMS purity: 100%, m/z=178.1 (M+1)
  • 16
  • [ 129075-49-6 ]
  • [ 103030-70-2 ]
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