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Home> Encyclopedia >   /  Cardiovascular Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Herbal Extract
1H-Isoindol-1-one,3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3-dihydro-2-(4-methoxyphenyl)-5-nitro- structure
1H-Isoindol-1-one,3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3-dihydro-2-(4-methoxyphenyl)-5-nitro- structure

1H-Isoindol-1-one,3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3-dihydro-2-(4-methoxyphenyl)-5-nitro-

CAS No.:42971-09-5
Molecular Weight:350.45400
1. Names and Identifiers
1.1 Name
1H-Isoindol-1-one,3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3-dihydro-2-(4-methoxyphenyl)-5-nitro-
1.2 Synonyms

1,4-Dioxa-8-azaspiro(4,5)decane, 8-((2,3-dihydro-2-(4-methoxyphenyl)-6-nitro-3-oxo-1H-isoindol-1-yl)acetyl)- 1,4-Dioxa-8-azaspiro[4.5]decane,8-[[2,3-dihydro-2-(4-methoxyphenyl)-6-nitro-3-oxo-1H-isoindol-1-yl]acetyl]-(9CI) 103255-60-3 3-[2-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-(4-methoxyphenyl)-5-nitro-2,3-dihydro-1H-isoindol-1-one DTXSID20908276

1.3 CAS No.
42971-09-5
1.4 CID
443955
1.5 Molecular Formula
C9H14 (isomer)
1.6 Inchi
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
1.7 InChkey
DDNCQMVWWZOMLN-IRLDBZIGSA-N
1.8 Canonical Smiles
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
1.9 Isomers Smiles
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
2. 3D Conformer
3. Properties
3.1 Melting Point
147-153ºC dec
3.2 Boiling Point
312°Cat760mmHg
3.3 Refractive Index
1.6500 (estimate)
3.4 Flash Point
293.2°C
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S36
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:350.45400g/mol
  • Molecular Formula:C9H14
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:350.199428076
  • Monoisotopic Mass:350.199428076
  • Complexity:617
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:34.5
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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