| CAS Number | 62100-29-2 |
| Catalog Number | AG00F5AG(AGN-PC-0T31CQ) |
| Chemical Name | 2-(1-METHYLENE-3-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPANOIC ACID |
| IUPAC Name | 2-(1-methylidene-3-oxoisoindol-2-yl)propanoic acid |
| InChI | InChI=1S/C12H11NO3/c1-7-9-5-3-4-6-10(9)11(14)13(7)8(2)12(15)16/h3-6,8H,1H2,2H3,(H,15,16) |
| InChI Key | BUVFACKZPHADQE-UHFFFAOYSA-N |
| MDL Number | MFCD08444424 |
| Molecular Formula | C12H11NO3 |
| Molecular Weight | 217.2206 |
| SMILES | CC(C(O)=O)N1C(=O)C2=C(C=CC=C2)C1=C |
| Synonyms | 62100-29-2,
2-(1-methylene-3-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid,
2-(1-Methylene-3-oxoisoindolin-2-yl)propanoic acid,
EN300-25581,
2-(1-methylidene-3-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid,
AC1Q2BCP,
CTK5B4343,
DTXSID90561913,
CS-B1568,
AKOS009102686,
MCULE-6028548892,
AB00755817-01,
1,3-Dihydro-|A-methyl-1-methylene-3-oxo-2H-isoindole-2-acetic acid,
2-(1-Methylidene-3-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid,
2- propanoicacid,
2-(1-methylidene-3-oxoisoindol-2-yl)propanoic acid,
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| Complexity | 350 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.224g/mol |
| Monoisotopic Mass | 217.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number