| CAS Number | 1797894-80-4 |
| Catalog Number | AG01CC0F(AGN-PC-0WBNCA) |
| Chemical Name | 1-(2,6-Dimethylphenyl)-1,5,6,7-tetrahydro-2H-azepin-2-one |
| IUPAC Name | 1-(2,6-dimethylphenyl)-3,4-dihydro-2H-azepin-7-one |
| InChI | InChI=1S/C14H17NO/c1-11-7-6-8-12(2)14(11)15-10-5-3-4-9-13(15)16/h4,6-9H,3,5,10H2,1-2H3 |
| InChI Key | MOZRUAQMNSSBSM-UHFFFAOYSA-N |
| MDL Number | MFCD30741552 |
| Molecular Formula | C14H17NO |
| Molecular Weight | 215.2909 |
| SMILES | CC1=C(C(=CC=C1)C)N2CCCC=CC2=O |
| UNII | G5C316B1SB |
| Synonyms | (1-2,6-dimethylphenyl)-6,7-dihydro-1H-azepin-2(5H)-one,
1797894-80-4,
UNII-G5C316B1SB,
G5C316B1SB,
1-(2,6-Dimethylphenyl)-1,5,6,7-tetrahydro-2H-azepin-2-one,
Q27278787,
Bupivacaine EP Impurity C,
1-(2,6-Dimethylphenyl)-3,4-dihydro-2H-azepin-7-one,
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 215.131014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 215.29g/mol |
| Monoisotopic Mass | 215.131014g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 20.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number