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1-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclobutane-1-carbonitrile structure
1-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclobutane-1-carbonitrile structure

1-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclobutane-1-carbonitrile

Iupac Name:3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,
1-diethylurea hydrochloride
CAS No.:57470-78-7
Molecular Weight:415.95466
1. Names and Identifiers
1.1 Name
1-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclobutane-1-carbonitrile
1.2 Synonyms

1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclobutane-1-carbonitrile 1803580-82-6 EN300-153531 FCH4053874 ZINC96034453

1.3 CAS No.
57470-78-7
1.4 CID
42373
1.5 Molecular Formula
C5H7BRCLNO (isomer)
1.6 Inchi
InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H
1.7 InChkey
VKJHTUVLJYWAEY-UHFFFAOYSA-N
1.8 Canonical Smiles
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C.Cl
1.9 Isomers Smiles
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
197-200°C (dec.)
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:415.95466g/mol
  • Molecular Formula:C5H7BRCLNO
  • Exact Mass:415.223784
  • Monoisotopic Mass:415.223784
  • Complexity:474
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:90.9
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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