Enalapril Diketopiperazine Acid - CAS 115623-21-7

Name: Enalapril Diketopiperazine Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB066224
Product Name:	Enalapril Diketopiperazine Acid
CAS:	115623-21-7
Synonyms:	(αS,3S,8aS)-Hexahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)pyrrolo[1,2-a]pyrazine-2(1H)-acetic acid; (S)-2-((3S,8aS)-3-Methyl-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-4-phenylbutanoic acid; Enalapril Maleate Impurity 2; [3S-[2(R*),3α,8aβ]]-Hexahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)pyrrolo[1,2-a]pyrazine-2(1H)-acetic acid

Technical Data

IUPAC Name:	(2S)-2-[(3S,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenylbutanoic acid
Description:	An impurity of Enalapril. Enalapril is an angiotensin-converting-enzyme inhibitor used in the treatment of hypertension, diabetic nephropathy, and some types of chronic heart failure.
Molecular Weight:	330.38
Molecular Formula:	C18H22N2O4
Canonical SMILES:	C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1[C@@H](CCC3=CC=CC=C3)C(=O)O
InChI:	InChI=1S/C18H22N2O4/c1-12-16(21)19-11-5-8-14(19)17(22)20(12)15(18(23)24)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,23,24)/t12-,14-,15-/m0/s1
InChI Key:	PDBULCBUWNSQTL-QEJZJMRPSA-N
Boiling Point:	595.7±50.0 °C at 760 mmHg
Purity:	≥95%
Density:	1.31±0.1 g/cm3
Storage:	Store at 2-8 °C
References:	Bhardwaj, S. et al. J. Pharmac. Biomed. Anal., 46, 113 (2008).

Complexity:	515
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	0
Exact Mass:	330.15795719
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	330.15795719
Rotatable Bond Count:	5
Topological Polar Surface Area:	77.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9