| CAS Number | 1820650-49-4 |
| Catalog Number | AG00ABPG(AGN-PC-0WQV6C) |
| Chemical Name | 1-(Pyridin-3-yl)cyclopropanamine bis(4-nitrobenzoate) |
| IUPAC Name | 4-nitrobenzoic acid;1-pyridin-3-ylcyclopropan-1-amine |
| InChI | InChI=1S/C8H10N2.2C7H5NO4/c9-8(3-4-8)7-2-1-5-10-6-7;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h1-2,5-6H,3-4,9H2;2*1-4H,(H,9,10) |
| InChI Key | AFFSMZFUWJJPRZ-UHFFFAOYSA-N |
| MDL Number | MFCD19705375 |
| Molecular Formula | C22H20N4O8 |
| Molecular Weight | 468.4162 |
| SMILES | NC1(CC1)C1=CC=CN=C1.OC(=O)C1=CC=C(C=C1)[N+]([O-])=O.OC(=O)C1=CC=C(C=C1)[N+]([O-])=O |
| Synonyms | 1820650-49-4,
1-(Pyridin-3-yl)cyclopropanamine 4-nitrobenzoate(1:2),
SCHEMBL19550164,
CS-M3306,
AKOS027327278,
CS-14968,
1-(Pyridin-3-yl)cyclopropanamine bis(4-nitrobenzoate),
1-Pyridin-3-yl-cyclopropylamin (bis 4-nitrobenzoate),
1-(Pyridin-3-yl)cyclopropan-1-amine bis(4-nitrobenzoate),
1-Pyridin-3-yl-cyclopropylamin bis 4-nitrobenzoate,
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| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 468.128g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 468.422g/mol |
| Monoisotopic Mass | 468.128g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 205A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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