| CAS Number | 154257-92-8 |
| Catalog Number | AG00IPDN(AGN-PC-0KKPWD) |
| Chemical Name | 1-(Benzo[d][1,3]dioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one |
| IUPAC Name | 1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one |
| InChI | InChI=1S/C12H13NO3/c1-13(2)6-5-10(14)9-3-4-11-12(7-9)16-8-15-11/h3-7H,8H2,1-2H3 |
| InChI Key | DQXBTVFTJSCGEJ-UHFFFAOYSA-N |
| MDL Number | MFCD06659552 |
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.2365 |
| SMILES | O=C(C2(=CC=1(OCOC=1C=C2)))C=CN(C)C |
| Synonyms | 154257-92-8,
1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)-2-propen-1-one,
(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one,
1-(Benzo[d][1,3]dioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one,
AC1MC930,
CTK6H9424,
CTK8F2598,
KS-00001WY8,
AKOS017382148,
MCULE-3805206580,
1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one,
ZINC03883936,
CID2763962,
1646574-38-0,
|
| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.24g/mol |
| Monoisotopic Mass | 219.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 38.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number