| CAS Number | 119812-51-0 |
| Catalog Number | AG000PPF(AGN-PC-0PDU15) |
| Chemical Name | 1H-Isoindole-1,3(2H)-dione, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1) |
| IUPAC Name | isoindole-1,3-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine |
| InChI | InChI=1S/C9H16N2.C8H5NO2/c1-2-5-9-10-6-4-8-11(9)7-3-1;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-8H2;1-4H,(H,9,10,11) |
| InChI Key | BLFUSYFCQXDQCF-UHFFFAOYSA-N |
| MDL Number | MFCD00191683 |
| Molecular Formula | C17H21N3O2 |
| Molecular Weight | 299.3675 |
| SMILES | O=C1NC(=O)C2=C1C=CC=C2.C1CN=C2CCCCCN2C1 |
| Synonyms | Phthalimide DBU salt,
119812-51-0,
MFCD00191683,
X7321,
isoindoline-1,3-dione compound with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1),
phthalimidedbusalt,
C17H21N3O2,
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| Complexity | 353 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.374g/mol |
| Monoisotopic Mass | 299.163g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 61.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H315-H319
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Packing Group
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Precautionary statements
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P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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UN Code
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Certificate of Analysis
Lot Number