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[ CAS No. 43088-72-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 43088-72-8
Chemical Structure| 43088-72-8
Chemical Structure| 43088-72-8
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Product Details of [ 43088-72-8 ]

CAS No. :43088-72-8 MDL No. :MFCD21362963
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MZCUENAEZDQRBN-UHFFFAOYSA-N
M.W : 178.18 Pubchem ID :12287153
Synonyms :

Calculated chemistry of [ 43088-72-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.84
TPSA : 35.53 Ų

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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.75 mg/ml ; 0.00982 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.53 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.186 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 43088-72-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 43088-72-8 ]

* 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 [ 43088-72-8 ]

[ 43088-72-8 ] Synthesis Path-Downstream   1~93

  • 1
  • [ 67-56-1 ]
  • [ 43088-72-8 ]
  • [ 127298-86-6 ]
  • 2
  • [ 109-65-9 ]
  • [ 43088-72-8 ]
  • 4-butyl-6-methoxyisochroman-3-one [ No CAS ]
  • 3
  • [ 43088-72-8 ]
  • [ 128291-70-3 ]
  • [ 161141-47-5 ]
  • 4
  • [ 43088-72-8 ]
  • [ 61-54-1 ]
  • [ 114547-02-3 ]
  • 5
  • [ 43088-72-8 ]
  • [ 4233-33-4 ]
  • 6-methoxy-4-(3,5-dioxo-4-phenyl-1,2,4-triazolan-1-yl)isochroman-3-one [ No CAS ]
  • 6
  • [ 76413-89-3 ]
  • [ 43088-72-8 ]
  • 7
  • [ 124619-00-7 ]
  • [ 43088-72-8 ]
  • 8
  • [ 43088-72-8 ]
  • [ 2695-47-8 ]
  • [ 108164-24-5 ]
  • 9
  • [ 43088-72-8 ]
  • [ 2695-47-8 ]
  • [ 108164-24-5 ]
  • 4,4-bis(hex-5-enyl)-6-methoxyisochroman-3-one [ No CAS ]
  • 10
  • [ 43088-72-8 ]
  • [ 591-31-1 ]
  • [ 98748-58-4 ]
  • 11
  • [ 43088-72-8 ]
  • [ 1972-28-7 ]
  • 6-methoxy-4-(N,N'-diethoxycarbonylhydrazino)isochroman-3-one [ No CAS ]
  • 12
  • [ 43088-72-8 ]
  • [ 56437-04-8 ]
  • 13
  • [ 43088-72-8 ]
  • [ 2695-47-8 ]
  • [ 14425-66-2 ]
  • 14
  • [ 43088-72-8 ]
  • [ 128291-70-3 ]
  • [ 161141-47-5 ]
  • 4,4-Bis-(4,4-dimethyl-hex-5-enyl)-6-methoxy-isochroman-3-one [ No CAS ]
  • 15
  • [ 43088-72-8 ]
  • [ 105-58-8 ]
  • [ 193214-82-3 ]
  • 19
  • [ 43088-72-8 ]
  • 6-Methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene-4-carboxylic acid [ No CAS ]
  • 23
  • [ 43088-72-8 ]
  • exo-Methyl 6-methoxy-12-oxo-2,3,4,9,10,10a-hexahydro-9,4a-(epoxymethano)phenanthrene-10-carboxylate [ No CAS ]
  • 24
  • [ 43088-72-8 ]
  • endo-Methyl 6-methoxy-12-oxo-2,3,4,9,10,10a-hexahydro-9,4a-(epoxymethano)phenanthrene-10-carboxylate [ No CAS ]
  • 25
  • [ 43088-72-8 ]
  • exo-6-Methoxy-12-oxo-10-phenylsulfonyl-2,3,4,9,10,10a-hexahydro-1H-9,4a-(epoxymethano)phenanthrene [ No CAS ]
  • 26
  • [ 43088-72-8 ]
  • endo-6-Methoxy-12-oxo-10-phenylsulfonyl-2,3,4,9,10,10a-hexahydro-1H-9,4a-(epoxymethano)phenanthrene [ No CAS ]
  • 27
  • [ 43088-72-8 ]
  • (E)-8-(2-Hydroxymethyl-5-methoxy-phenyl)-non-2-enedioic acid 1-methyl ester [ No CAS ]
  • 32
  • [ 43088-72-8 ]
  • (E)-8-Benzenesulfonyl-2-(2-hydroxymethyl-5-methoxy-phenyl)-oct-7-enoic acid [ No CAS ]
  • 34
  • [ 43088-72-8 ]
  • (4aS,10aS)-10-Benzenesulfonyl-6-methoxy-1,3,4,9,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid [ No CAS ]
  • 37
  • [ 43088-72-8 ]
  • (4aR,10aS)-6-Methoxy-1,3,4,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid [ No CAS ]
  • 40
  • [ 43088-72-8 ]
  • 6-Methoxy-1,1-dimethyl-1,2,3,4,4a,10a-hexahydrophenanthrene-4a-carboxylic acid [ No CAS ]
  • 41
  • [ 43088-72-8 ]
  • exo-6-Methoxy-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a,9-carbolactone [ No CAS ]
  • 42
  • [ 43088-72-8 ]
  • endo-6-Methoxy-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a,9-carbolactone [ No CAS ]
  • 43
  • [ 43088-72-8 ]
  • 6-Methoxy-1,1-dimethyl-1,2,3,4,4a,10a-hexahydrophenanthrene-4a-carboxylic acid chloride [ No CAS ]
  • 44
  • [ 43088-72-8 ]
  • (4aR,10aR)-4a-Hydroxymethyl-6-methoxy-1,1-dimethyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one [ No CAS ]
  • 45
  • [ 43088-72-8 ]
  • C18H24O3 [ No CAS ]
  • 46
  • [ 43088-72-8 ]
  • (4aR,9S,10aR)-4a-Hydroxymethyl-6-methoxy-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-9-ol [ No CAS ]
  • 47
  • [ 43088-72-8 ]
  • 2-(2-Hydroxymethyl-5-methoxy-phenyl)-6,6-dimethyl-oct-7-enoic acid [ No CAS ]
  • 48
  • [ 43088-72-8 ]
  • Methyl 6-methoxy-1,1-dimethyl-1,2,3,4,4a,10a-hexahydrophenanthrene-4a-carboxylate [ No CAS ]
  • 51
  • [ 43088-72-8 ]
  • (4aS,10aS)-6-Methoxy-1,1-dimethyl-10-oxo-1,3,4,9,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid methyl ester [ No CAS ]
  • 52
  • [ 43088-72-8 ]
  • 4a-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-6-methoxy-1,1-dimethyl-1,2,3,4,4a,10a-hexahydrophenanthrene [ No CAS ]
  • 53
  • [ 43088-72-8 ]
  • (1bS,5aS)-7-Methoxy-2,2-dimethyl-1a,2,3,4,5,9b-hexahydro-1bH-1-oxa-cyclopropa[l]phenanthrene-5a-carboxylic acid methyl ester [ No CAS ]
  • 54
  • [ 43088-72-8 ]
  • (4aS,10aS)-6-Methoxy-1,1-dimethyl-9,10-dioxo-1,3,4,9,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid methyl ester [ No CAS ]
  • 55
  • [ 43088-72-8 ]
  • (4aR,10aR)-6-Methoxy-1,1-dimethyl-1,3,4,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid (2-hydroxy-1,1-dimethyl-ethyl)-amide [ No CAS ]
  • 56
  • [ 43088-72-8 ]
  • C22H27(2)H2NO2 [ No CAS ]
  • 57
  • [ 43088-72-8 ]
  • 1-((4aR,10aR)-6-Methoxy-1,1-dimethyl-1,3,4,10a-tetrahydro-2H-phenanthren-4a-yl)-4-methyl-2,6,7-trioxa-bicyclo[2.2.2]octane [ No CAS ]
  • 58
  • [ 43088-72-8 ]
  • (4aR,10aR)-6-Methoxy-1,1-dimethyl-1,3,4,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid 3-methyl-oxetan-3-ylmethyl ester [ No CAS ]
  • 59
  • [ 43088-72-8 ]
  • C19H19(2)H5O4 [ No CAS ]
  • 60
  • [ 43088-72-8 ]
  • C23H27NO5 [ No CAS ]
  • 63
  • [ 43088-72-8 ]
  • 4-((E)-6-Benzenesulfonyl-4,4-dimethyl-hex-5-enyl)-6-methoxy-isochromen-3-one [ No CAS ]
  • 66
  • [ 43088-72-8 ]
  • 2-((Z)-Hepta-1,6-dienyl)-4-methoxy-1-methyl-benzene [ No CAS ]
  • 67
  • [ 43088-72-8 ]
  • 2-((E)-Hepta-1,6-dienyl)-4-methoxy-1-methyl-benzene [ No CAS ]
  • 68
  • [ 43088-72-8 ]
  • [ 14425-66-2 ]
  • 75
  • [ 43088-72-8 ]
  • C38H44N2O4 [ No CAS ]
  • 76
  • [ 43088-72-8 ]
  • [ 54352-72-6 ]
  • 77
  • [ 111210-24-3 ]
  • [ 43088-72-8 ]
  • 78
  • [ 67-56-1 ]
  • [ 43088-72-8 ]
  • [ 1097777-91-7 ]
  • 79
  • [ 24672-87-5 ]
  • [ 43088-72-8 ]
  • 80
  • [ 43088-72-8 ]
  • [ 64-17-5 ]
  • C12H15BrO3 [ No CAS ]
  • 81
  • [ 43088-72-8 ]
  • ethyl 2-(2-(azidomethyl)-5-methoxyphenyl)acetate [ No CAS ]
  • 82
  • [ 43088-72-8 ]
  • ethyl 2-(2-(azidomethyl)-5-methoxyphenyl)-2-diazoacetate [ No CAS ]
  • 83
  • [ 43088-72-8 ]
  • ethyl 6-methoxy-2H-isoindole-1-carboxylate [ No CAS ]
  • 84
  • [ 68294-03-1 ]
  • [ 43088-72-8 ]
  • 85
  • [ 1603-91-4 ]
  • [ 43088-72-8 ]
  • 6-methoxy-2-(4’-methylthiazol-2-yl)-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With aluminum (III) chloride; at 150.0℃; for 48.0h;Sealed tube; Inert atmosphere; General procedure: A mixture of 6-methoxyisochroman-3-one 3242 (300 mg, 1.68 mmol), amine analogues (a - g) (2.52 mmol) and AlCl3 (45.0 mg, 0.340 mmol) were combined under anhydrous conditions in a sealed tube and heated at 150 oC for 48 h. The reaction mixture was poured into aqueous 1 N HCl (5.0 mL) and extracted with EtOAc (20 mL x 2) to afford a brown residue which was purified with column chromatography (30:70 EtOAc/Hexane). 6-Methoxy-2-(4?-methylthiazol-2-yl)-1,2-dihydroisoquinolin-3(4H)-one (33a) was obtained from 32 as a pale yellow residue (162 mg, 35%), Rf 0.76 (50:50 EtOAc/Hexane). 1H NMR (300 MHz, CDCl3): deltaH 7.27-7.25 (m, 1H, ArH), 6.84-6.75 (m, 2H, ArH), 6.58 (s, 1H, thiazole-H), 5.29 (s, 2H, ArCH2N), 3.83-3.80 (m, 5H, overlapping signals-OMe and CH2), 2.33 (s, 3H, thiazole-Me). 13C NMR (75 MHz, CDCl3): deltaC 17.7 (thiazole-Me), 39.1 (ArCH2), 49.7 (ArCH2N), 55.7 (OMe), 110.0 (thiazole-CH), 112.5 (ArCH), 113.3 (ArCH), 123.7(ArCH), 127.4 (ArC), 132.8 (ArC), 147.0 (thiazole-CMe), 158.7 (thiazole-ArCN), 159.8 (C-O), 168.4 (C=O). HRMS ESI+ calcd for C14H15N2O2S [M+H]+, 275.0854, found, 275.0855.
  • 86
  • [ 43088-72-8 ]
  • [ 104-94-9 ]
  • 6-methoxy-2-(4’-methoxyphenyl)-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With aluminum (III) chloride; at 150.0℃; for 48.0h;Sealed tube; Inert atmosphere; General procedure: A mixture of 6-methoxyisochroman-3-one 3242 (300 mg, 1.68 mmol), amine analogues (a - g) (2.52 mmol) and AlCl3 (45.0 mg, 0.340 mmol) were combined under anhydrous conditions in a sealed tube and heated at 150 oC for 48 h. The reaction mixture was poured into aqueous 1 N HCl (5.0 mL) and extracted with EtOAc (20 mL x 2) to afford a brown residue which was purified with column chromatography (30:70 EtOAc/Hexane).
  • 87
  • [ 43088-72-8 ]
  • [ 108-42-9 ]
  • 2-(3’-chlorophenyl)-6-methoxy-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With aluminum (III) chloride; at 150.0℃; for 48.0h;Sealed tube; Inert atmosphere; General procedure: A mixture of 6-methoxyisochroman-3-one 3242 (300 mg, 1.68 mmol), amine analogues (a - g) (2.52 mmol) and AlCl3 (45.0 mg, 0.340 mmol) were combined under anhydrous conditions in a sealed tube and heated at 150 oC for 48 h. The reaction mixture was poured into aqueous 1 N HCl (5.0 mL) and extracted with EtOAc (20 mL x 2) to afford a brown residue which was purified with column chromatography (30:70 EtOAc/Hexane).
  • 88
  • [ 43088-72-8 ]
  • [ 372-19-0 ]
  • 2-(3’-fluorophenyl)-6-methoxy-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With aluminum (III) chloride; at 150.0℃; for 48.0h;Sealed tube; Inert atmosphere; General procedure: A mixture of 6-methoxyisochroman-3-one 3242 (300 mg, 1.68 mmol), amine analogues (a - g) (2.52 mmol) and AlCl3 (45.0 mg, 0.340 mmol) were combined under anhydrous conditions in a sealed tube and heated at 150 oC for 48 h. The reaction mixture was poured into aqueous 1 N HCl (5.0 mL) and extracted with EtOAc (20 mL x 2) to afford a brown residue which was purified with column chromatography (30:70 EtOAc/Hexane).
  • 89
  • [ 43088-72-8 ]
  • [ 106-47-8 ]
  • 2-(4’-chlorophenyl)-6-methoxy-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% With aluminum (III) chloride; at 150.0℃; for 48.0h;Sealed tube; Inert atmosphere; General procedure: A mixture of 6-methoxyisochroman-3-one 3242 (300 mg, 1.68 mmol), amine analogues (a - g) (2.52 mmol) and AlCl3 (45.0 mg, 0.340 mmol) were combined under anhydrous conditions in a sealed tube and heated at 150 oC for 48 h. The reaction mixture was poured into aqueous 1 N HCl (5.0 mL) and extracted with EtOAc (20 mL x 2) to afford a brown residue which was purified with column chromatography (30:70 EtOAc/Hexane).
  • 90
  • [ 43088-72-8 ]
  • [ 371-40-4 ]
  • 2-(4’-fluorophenyl)-6-methoxy-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% With aluminum (III) chloride; at 150.0℃; for 48.0h;Sealed tube; Inert atmosphere; General procedure: A mixture of 6-methoxyisochroman-3-one 3242 (300 mg, 1.68 mmol), amine analogues (a - g) (2.52 mmol) and AlCl3 (45.0 mg, 0.340 mmol) were combined under anhydrous conditions in a sealed tube and heated at 150 oC for 48 h. The reaction mixture was poured into aqueous 1 N HCl (5.0 mL) and extracted with EtOAc (20 mL x 2) to afford a brown residue which was purified with column chromatography (30:70 EtOAc/Hexane).
  • 91
  • [ 50-00-0 ]
  • [ 1798-09-0 ]
  • [ 43088-72-8 ]
  • 92
  • [ 43088-72-8 ]
  • 2-(3’-fluorophenyl)-6-hydroxy-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
  • 93
  • [ 43088-72-8 ]
  • 2-(4’-fluorophenyl)-6-hydroxy-1,2-dihydroisoquinolin-3(4H)-one [ No CAS ]
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