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1,2,3,4-Tetrahydroisoquinoline-1,3-dione

1,2,3,4-Tetrahydroisoquinoline-1,3-dione structure

CAS No:
4456-77-3
Formula:
C9H7NO2
Chemical Name:
1,2,3,4-Tetrahydroisoquinoline-1,3-dione
Synonyms:
1,3(2H,4H)-isoquinolinedione;FR038470;Isoquinoline-1,3(2H,4H)-dione;1,3[2H,4H]-Isoquinolinedione;Homophthalimide;1,2,3,4-TETRAHYDROISOQUINOLINE-1,3-DIONE;4H-isoquinoline-1,3-dione;2,4-dihydroisoquinoline-1,3-dione;MLS003373813
Categories:
Chemical Reagents > Organic Reagents

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1,2,3,4-Tetrahydroisoquinoline-1,3-dione Basic Attributes

Molecular Weight：

161.16

Exact Mass：

161.047684

NSC Number：

409146

DSSTox ID：

DTXSID50325194

HScode：

2933499090

Characteristics

PSA：

46.2

XLogP3：

0.7

Density：

1.3±0.1 g/cm3

Melting Point：

223 °C

Boiling Point：

377.1°C at 760 mmHg

Flash Point：

183.9±26.1 °C

Refractive Index：

1.586

Drug Information

MeSH Entry Terms：

1,3(2H,4H)-isoquinolinedione

1,2,3,4-Tetrahydroisoquinoline-1,3-dione Use and Manufacturing

2-Carboxyphenylaceticacid 32 (20.0 g, 111 mmol) washeated with finely ground urea (7.33 g, 122 mmol) at 175-185°C for 2 h. Cooling and recrystallisation(MeOH) gave 33 (12.0 g, 67percentpercent) as anoff-white solid: mp 220-222°C (lit.A solution of 2-(carboxymethyl)benzoic acid (1.00 g, 5.55 mmol) and urea (0.37 g, 6.10 mmol) in ethylene glycol anhydrous (20 mL) was heated in a sealed tube at 175 solid.LRMS (m/z): 162 (M+1)Step 1 EXAMPLE 60A PREPARATION 20; a) lsoquinoline-1, 3(2H, 4H)-dione; A solution of 2-(carboxymethyl)benzoic acid (1.00 g, 5.55 mmol) and urea (0.37 g, 6.10 mmol) in ethylene glycol anhydrous (20 mL) was heated in a sealed tube at 175 °C with stirring. After stirring overnight the mixture was cooled, poured onto water and 1 N aqueous hydrochloric acid was added until the pH was 4-5. The aqueous layer was extracted with ethyl acetate, dried (Na

Computed Properties

Molecular Weight:161.16
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:46.2
Heavy Atom Count:12
Complexity:225
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4456-77-3 4H-isoquinoline-1,3-dione

CAS No.: 4456-77-3

Grade: Industrial Grade

Content: 95%

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Guide of 1,2,3,4-Tetrahydroisoquinoline-1,3-dione

Basic Attributes
Characteristics
Drug Information
Use and Manufacturing
Computed Properties
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