2-(4-Penten-1-yl)-1H-isoindole-1,3(2H)-dione - CAS 7736-25-6

Catalog:	BB058370
Product Name:	2-(4-Penten-1-yl)-1H-isoindole-1,3(2H)-dione
CAS:	7736-25-6
Synonyms:	2-(Pent-4-en-1-yl)isoindoline-1,3-dione; N-4-Pentenyl-phthalimide; 5-Phthalimido-1-pentene

Technical Data

IUPAC Name:	2-pent-4-enylisoindole-1,3-dione
Description:	2-(4-Penten-1-yl)-1H-isoindole-1,3(2H)-dione is an intermediate in synthesizing 4-Penten-1-amine (P227400), which in the presence of sugars, lysine, similarly to asparagine and phenylalanine, can undergo carbonyl-assisted decarboxylative deamination reaction to generate pent-4-en-1-amine, the counterpart of acrylamide.
Molecular Weight:	215.25
Molecular Formula:	C13H13NO2
Canonical SMILES:	C=CCCCN1C(=O)C2=CC=CC=C2C1=O
InChI:	InChI=1S/C13H13NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h2,4-5,7-8H,1,3,6,9H2
InChI Key:	BYKYMPVVZNUAEX-UHFFFAOYSA-N
Melting Point:	38 - 41°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Pale Yellow Low-Melting Solid
Storage:	Amber Vial, Refrigerator, Under inert atmosphere
References:	Stadler, R., et al. Chem. Res. Toxicol., 16, 1242 (2003); Stadler, R., et al. J. Agric. Food Chem., 52, 5550 (2004).

Complexity:	287
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.094628657
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	215.094628657
Rotatable Bond Count:	4
Topological Polar Surface Area:	37.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9