| CAS Number | 1373232-26-8 |
| Catalog Number | AG009VJ5 |
| Chemical Name | N-[(1S)-1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-benzamide hydrochloride |
| IUPAC Name | N-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide;hydrochloride |
| InChI | InChI=1S/C14H19ClN4O2.ClH/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21);1H/t11-;/m0./s1 |
| InChI Key | OPFMEGSAOZAJIV-MERQFXBCSA-N |
| MDL Number | MFCD22201084 |
| Molecular Formula | C14H20Cl2N4O2 |
| Molecular Weight | 347.2402 |
| SMILES | c1ccc(cc1)C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)N.Cl |
| Synonyms | 1373232-26-8,
Cl-amidine (hydrochloride),
N-[(1S)-1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-benzamide hydrochloride,
Cl-amidine hydrochloride,
HY-100574A,
CS-0019715,
Z-5284,
(2S)-5-(2-chloroethanimidamido)-2-(phenylformamido)pentanamide hydrochloride,
(S)-N-(1-amino-5-(2-chloroacetimidamido)-1-oxopentan-2-yl)benzamide hydrochloride,
N-(1S)-1-(Aminocarbonyl)-4-(2-chloro-1-iminoethyl)aminobutyl-benzamide hydrochloride,
N-[(1S)-1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)aminobutyl-benzamide hydrochloride,
OPFMEGSAOZAJIV-MERQFXBCSA-N,
|
| Complexity | 381 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 346.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 347.24g/mol |
| Monoisotopic Mass | 346.096g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number