(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 |
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: | 86.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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