| CAS Number | 1258652-00-4 |
| Catalog Number | AG01ABD9 |
| Chemical Name | 4-(dimethylamino)-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid hydrochloride |
| IUPAC Name | 4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid;hydrochloride |
| InChI | InChI=1S/C12H15NO3.ClH/c1-13(2)12(11(14)15)7-8-16-10-6-4-3-5-9(10)12;/h3-6H,7-8H2,1-2H3,(H,14,15);1H |
| InChI Key | ZNUKTLAQSFHFPX-UHFFFAOYSA-N |
| MDL Number | MFCD17977129 |
| Molecular Formula | C12H16ClNO3 |
| Molecular Weight | 257.7133 |
| SMILES | Cl.CN(C1(C(O)=O)C2=C(C=CC=C2)OCC1)C |
| Synonyms | 4-(dimethylamino)-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid hydrochloride,
1258652-00-4,
AC1Q3BK7,
AKOS008139527,
MCULE-2259707636,
NE54699,
EN300-71292,
Z1222278685,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.714g/mol |
| Monoisotopic Mass | 257.082g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number