(1R)-2,3-Dihydro-N-2-propen-1-yl-1H-inden-1-amine Ethanedioate - CAS 1166392-43-3

Catalog:	BB067630
Product Name:	(1R)-2,3-Dihydro-N-2-propen-1-yl-1H-inden-1-amine Ethanedioate
CAS:	1166392-43-3
Synonyms:	(R)-N-Allyl-2,3-dihydro-1H-inden-1-amine Oxalate; (R)-N-Allyl-1-aminoindane Oxalate; Rasagiline Impurity Oxalate Salt

Technical Data

IUPAC Name:	oxalic acid(1R)-N-prop-2-enyl-2,3-dihydro-1H-inden-1-amine
Description:	(1R)-2,3-Dihydro-N-2-propen-1-yl-1H-inden-1-amine Ethanedioate is an intermediate used in the synthesis of propargylated aminoindan derivatives via allylation, bromination, dehalogenation sequence.
Molecular Weight:	263.29
Molecular Formula:	C14H17NO4
Canonical SMILES:	C=CCNC1CCC2=CC=CC=C12.C(=O)(C(=O)O)O
InChI:	InChI=1S/C12H15N.C2H2O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)123-1(4)2(5)6/h2-6,12-13H,1,7-9H2(H,3,4)(H,5,6)/t12-/m1./s1
InChI Key:	KGFWCWSROCOLAN-UTONKHPSSA-N
Melting Point:	213-217°C
Solubility:	DMSO (Slightly), Water (Slightly)
Appearance:	Off-White Solid
Storage:	Refrigerator
References:	Phull, M., et al. PCT Int. Appl., WO 2009081148 A1 20090702 (2009).

Complexity:	248
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	263.11575802
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	263.11575802
Rotatable Bond Count:	4
Topological Polar Surface Area:	86.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0