| CAS Number | 7675-46-9 |
| Catalog Number | AG003SNW(AGN-PC-0UAI2E) |
| Chemical Name | N-2-Nitrophenylsulfenyl-L-alanine Dicyclohexylammonium Salt |
| EC Number | 231-650-5 |
| IUPAC Name | N-cyclohexylcyclohexanamine;(2S)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid |
| InChI | InChI=1S/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)/t;6-/m.0/s1 |
| InChI Key | LGTGUPPUIQQLBP-ZCMDIHMWSA-N |
| MDL Number | MFCD00066085 |
| Molecular Formula | C21H33N3O4S |
| Molecular Weight | 423.5694 |
| SMILES | C1CCC(CC1)NC1CCCCC1.C[C@H](NSC1=C(C=CC=C1)[N+]([O-])=O)C(O)=O |
| Synonyms | 7675-46-9,
N-2-Nitrophenylsulfenyl-L-alanine Dicyclohexylammonium Salt,
N-((2-Nitrophenyl)thio)-L-alanine, compound with dicyclohexylamine(1:1),
EINECS 231-650-5,
CTK2I0320,
DTXSID30227566,
MFCD00066085,
FT-0636554,
C-24867,
dicyclohexylamine (S)-2-(2-nitrophenylthioamino)propanoate,
N-(2-Nitrophenylsulfenyl)-L-alanine (dicyclohexylammonium) salt,
N-(2-Nitrophenylsulfenyl)-L-alanine (dicyclohexylammonium) salt, crystalline,
C12H23N.C9H10N2O4S,
C12-H23-N.C9-H10-N2-O4-S,
n-2-nitrophenylsulfenyl-l-alaninedicyclohexylammoniumsalt,
N-[(2-nitrophenyl)thio]-L-alanine, compound with dicyclohexylamine (1:1),
|
| Complexity | 385 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 423.219g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 423.572g/mol |
| Monoisotopic Mass | 423.219g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 133A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
\N
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
\N
|
|
Precautionary statements
|
P261-P280-P301+P312-P302+P352-P305+P351+P338
|
|
Signal Words
|
warning
|
|
UN Code
|
\N
|
Certificate of Analysis
Lot Number