| CAS Number | 1982213-80-8 |
| Catalog Number | AG00J2BB |
| Chemical Name | 3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride |
| IUPAC Name | 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride |
| InChI | InChI=1S/C8H11N3O.2ClH/c12-8-6-1-3-9-4-2-7(6)10-5-11-8;;/h5,9H,1-4H2,(H,10,11,12);2*1H |
| InChI Key | JZLXTXQGGXXTOX-UHFFFAOYSA-N |
| MDL Number | MFCD22570176 |
| Molecular Formula | C8H13Cl2N3O |
| Molecular Weight | 238.1143 |
| SMILES | C12CCNCCC=1N=CNC2=O.Cl.Cl |
| Synonyms | 3,5,6,7,8,9-Hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride,
1982213-80-8,
ZX-CM008909,
MFCD22570176,
3,5,6,7,8,9-Hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride, AldrichCPR,
46001-09-6,
|
| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.112g/mol |
| Monoisotopic Mass | 237.044g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 53.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number