| CAS Number | 1261906-95-9 |
| Catalog Number | AG000S5D(AGN-PC-0WA813) |
| Chemical Name | 3-Amino-5-(3,4-methylenedioxyphenyl)benzoic acid |
| IUPAC Name | 3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid |
| InChI | InChI=1S/C14H11NO4/c15-11-4-9(3-10(5-11)14(16)17)8-1-2-12-13(6-8)19-7-18-12/h1-6H,7,15H2,(H,16,17) |
| InChI Key | PGGHLIXPLNWTIK-UHFFFAOYSA-N |
| MDL Number | MFCD18320298 |
| Molecular Formula | C14H11NO4 |
| Molecular Weight | 257.2414 |
| SMILES | Nc1cc(cc(c1)C(=O)O)c1ccc2c(c1)OCO2 |
| Synonyms | 1261906-95-9,
3-Amino-5-(3,4-methylenedioxyphenyl)benzoic acid,
3-Amino-5-(benzo[d][1,3]dioxol-5-yl)benzoic acid,
3-Amino-5-(2H-1,3-benzodioxol-5-yl)benzoic acid,
ACMC-209b49,
CTK8A9702,
DTXSID80689933,
ANW-18679,
MFCD18320298,
ZINC65350673,
AKOS022184948,
AJ-115475,
TC-107424,
B-6861,
Benzoic acid, 3-amino-5-(1,3-benzodioxol-5-yl)-,
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| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.245g/mol |
| Monoisotopic Mass | 257.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 81.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number