| CAS Number | 815650-81-8 |
| Catalog Number | AG00GA3Q(AGN-PC-0WOPJD) |
| Chemical Name | 1-(4-chlorobenzoyl)-1,4-diazepane |
| IUPAC Name | (4-chlorophenyl)-(1,4-diazepan-1-yl)methanone |
| InChI | InChI=1S/C12H15ClN2O/c13-11-4-2-10(3-5-11)12(16)15-8-1-6-14-7-9-15/h2-5,14H,1,6-9H2 |
| InChI Key | SPPJCNFPUIZLBA-UHFFFAOYSA-N |
| MDL Number | MFCD05879204 |
| Molecular Formula | C12H15ClN2O |
| Molecular Weight | 238.7133 |
| SMILES | ClC1=CC=C(C(N2CCNCCC2)=O)C=C1 |
| Synonyms | 815650-81-8,
1-(4-chlorobenzoyl)-1,4-diazepane,
(4-Chlorophenyl)(1,4-diazepan-1-yl)methanone,
1-[(4-chlorophenyl)carbonyl]-1,4-diazepane,
AC1Q3INC,
SCHEMBL3063116,
CTK6G9172,
KS-00001NV3,
MFCD05879204,
ZINC19679982,
AKOS000131322,
MCULE-5394337952,
NE28418,
EN300-52560,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.715g/mol |
| Monoisotopic Mass | 238.087g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 32.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number