| CAS Number | 1383132-15-7 |
| Catalog Number | AG0018IW(AGN-PC-0WBSJ5) |
| Chemical Name | 1H-Azepine-4-carboxylic acid, hexahydro-, methyl ester, hydrochloride (1:1) |
| IUPAC Name | methyl azepane-4-carboxylate;hydrochloride |
| InChI | InChI=1S/C8H15NO2.ClH/c1-11-8(10)7-3-2-5-9-6-4-7;/h7,9H,2-6H2,1H3;1H |
| InChI Key | XRTUQTYCQFEQLS-UHFFFAOYSA-N |
| MDL Number | MFCD19689430 |
| Molecular Formula | C8H16ClNO2 |
| Molecular Weight | 193.6711 |
| SMILES | O=C(C1CCNCCC1)OC.[H]Cl |
| Synonyms | Methyl azepane-4-carboxylate hydrochloride,
1383132-15-7,
Methyl azepane-4-carboxylate HCl,
Methyl hexahydro-1H-azepine-4-carboxylate hydrochloride,
SCHEMBL14697147,
KS-000007KX,
AKOS022178736,
PB28813,
AK-43303,
AS-51432,
methyl azepane-4-carboxylate;hydrochloride,
CS-0048906,
Y6046,
Q-2757,
1H-Azepine-4-carboxylic acid, hexahydro-, methyl ester, hydrochloride (1:1),
C8H16ClNO2,
|
| Complexity | 136 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 193.086957g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 193.67g/mol |
| Monoisotopic Mass | 193.086957g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 38.3Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number